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Name:	Boscalid
CAS No:	188425-85-6

PRODUCT DESCRIPTION

【Name】: 3-Pyridinecarboxamide,2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)-

【CAS Registry number】: 188425-85-6

【Synonyms】: 2-Chloro-N-(4'-chlorobiphenyl-2-yl)nicotinamide
BAS 510F
Cantus
Endura
F 510
Filan
Nicobifen

【EINECS(EC#)】: 203-625-9

【Molecular Formula】: C₁₈H₁₂Cl₂N₂O (Products with the same molecular formula)

【Molecular Weight】: 343.21

【Inchi】: InChI=1/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)

【Canonical SMILES】: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl

【MOL File】
188425-85-6.mol

Chemical and Physical Properties

【Appearance】: white powder

【Density】: 1.368 g/cm³

【Melting Point】: 142.8 to 143.8 deg C

【Boiling Point】: 447.7 °C at 760 mmHg

【Vapour】: 3.28E-08mmHg at 25°C

【Refractive Index】: 1.666

【Flash Point】: 224.6 °C

【Solubilities】: Solubility in n-heptane,
In acetone, 16-20 g/100 mL; acetonitrile, 4-5 g/100 mL; methanol, 4-5 g/100 mL; ethylacetate, 6.7-9 g/100mL; dichloromethane, 20-25 g/100 mL; toluene, 2-2.5 g/100 mL; 1-octanol,
In water, 4.6 mg/L at 20 deg C

【Color/Form】: White crystalline

【Storage temp】: 0-6°C

【Computed Properties】: Molecular Weight:343.20668 [g/mol]
Molecular Formula:C₁₈H₁₂Cl₂N₂O
XLogP3-AA:4.9
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:3
Tautomer Count:2
Exact Mass:342.032668
MonoIsotopic Mass:342.032668
Topological Polar Surface Area:42
Heavy Atom Count:23
Formal Charge:0
Complexity:399
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Ring Count:3
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:18

Safety and Handling

【Hazard Codes】: F: Flammable;Xn: Harmful;

【Risk Statements】: R11

【Safety Statements 】: 36/37-62

【Cleanup Methods】: Cleanup. Dike spillage. Pick up with suitable absorbent material. Place into suitable containers for reuse or disposal in a licensed facility. Spilled substance/product should be recovered and applied according to label rates whenever possible. If application of spilled substance/product is not possible, then spills should be contained, solidified, and placed in suitable containers for disposal. After decontamination, spill area can be washed with water. Collect wash water for approved disposal.

【Transport】: UN1294 3/

【Fire Fighting Procedures】: Suitable extinguishing media: foam, dry extinguishing media, carbon dioxide, water spray. Firefighters should be equipped with self-contained breathing apparatus and turn-out gear. In case of fire and/or explosion, do not breathe fumes. Keep containers cool by spraying with water if exposed to fire. Collect contaminated extinguishing water separately, do not allow to reach sewer or effluent systems. Dispose of fire debris and extinguishing water in accordance with official regulations. /Endura/

【Formulations/Preparations】: EMERALD FUNGICIDE Active Ingredient 70.0% 3-Pyridinecarboxamide, 2-chloro-N-(4'chloro[1,1'biphenyl]-2-yl)
ENDURA FUNGICIDE Active Ingredient 70.0% 3-Pyridinecarboxamide, 2-chloro-N-(4'chloro[1,1'biphenyl]-2-yl)
PRISTINE FUNGICIDE Active Ingredient 12.8% pyraclostrobin and 25.2% 3-pyridinecarboxamide, 2-chloro-N-(4'chloro[1,1'biphenyl]-2-yl)
BOSCALID TECHNICAL Active Ingredient 99.0% 3-Pyridinecarboxamide, 2-chloro-N-(4'chloro[1,1'biphenyl]-2-yl)
Endura Fungicide contains 70% active ingredient, and the wettable granule (WG) Pristine contains a mixture of boscalid (25.2% active) and pyraclostrobin (12.8% active). There is also a formulated 70% wettable granule end-use product named Boscalid Turf Fungicide.

【Other Preventative Measures】: If inhaled remove the affected individual into fresh air and keep person calm. If on skin rinse skin with plenty of water for 15-20 minutes. If in eyes hold eyes open and rinse slowly and gently for 15 to 20 minutes. Remove contact lenses, if present, after 5 minutes and continue rinsing. If swallowed neve induce vomiting or give anything by mouth if the victim is unconscious or having convulsions. Do not induce vomiting. Have person sip a glass of water if able to swallow. /Endura/
Follow the manufacturer's instructions for cleaning and maintaining personal protective equipment (PPE). If no such instructions for washables, use detergent and hot water. Keep and wash PPE separately from other laundry. /Endura fungicide/
Users should: wash hands before eating, drinking, chewing gum, using tobacco, or using the toilet; remove clothing immediately if pesticide gets inside, then wash thoroughly an put on clean clothing; and remove personal protective equipment immediately after handling this product; wash the outside of gloves before removing; as soon as possible, wash thoroughly and change into clean clothing. /Endura fungicide/
Recommendations are for manufacturing, commercial blending, and packaging workers. Pesticide applicators and workers must refer to the Product Label and Directions of Use attached to the product for Agricultural Use Requirements in accordance with the EPA Worker Protection Standard 40 CFR part 170. Ensure adequate ventilation. Provide good ventilation of working area (local exhaust ventilation if necessary). Keep away from sources of ignition. No smoking. ... Avoid aerosol formation. Avoid dust formation. ... The substance/product may be handled only by appropriately trained personnel. Avoid all direct contact with the substance/product. Avoid contact with the skin, eyes and clothing. Avoid inhalation of dusts/mists/vapors. Wear suitable personal protective clothing and equipment. /Endura/
Do not apply directly to water, areas where surface water is present, or intertidal areas below the mean high water mark. Do not contaminate water when disposing of equipment wash waters. /Endura fungicide/

【Protective Equipment and Clothing】: Applicators and other handlers must wear: protective eyewear (goggles, face shield, or safety glasses); long-sleeved shirt and long pants; shoes plus socks; chemical-resistant gloves . ... When handlers use closed systems, enclosed cabs, or aircraft in a manner that meets the requirements listed in the Worker Protection Standard (WPS) for agricultural pesticides (40 CFR 170.240 (d) (4-6)), the handler PPE requirements may be reduced or modified as specified in the WPS. /Endura fungicide/
Agricultural Use Requirements. Use this product only in accordance with its labeling and with the Worker Protection Standard (WPS), 40 CFR part 170. ... Do not enter or allow worker entry into treated areas during the restricted-entry interval (REI) of 12 hours. PPE required for early entry to treated areas that is permitted under the WPS and that involves contact with anything that has been treated, such as plants, soil, or water, is: cprotective eyewear (goggles, face shield or safety glasses), overalls, chemical-resistant gloves, and shoes plus socks. /Endura fungicide/

【Specification】

The CAS register number of Boscalid is 188425-85-6. It also can be called as 23-Pyridinecarboxamide, 2-chloro-N-(4'-chloro(1,1'-biphenyl)-2-yl)- and the systematic name about this chemical is 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide.

Physical properties about Boscalid are: (1)ACD/LogP: 4.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.298; (4)ACD/LogD (pH 7.4): 4.298; (5)ACD/BCF (pH 5.5): 1088.03; (6)ACD/BCF (pH 7.4): 1087.29; (7)ACD/KOC (pH 5.5): 5190.7; (8)ACD/KOC (pH 7.4): 5187.17; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 41.99Å²; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 93.302 cm³; (15)Molar Volume: 250.714 cm³; (16)Surface Tension: 56.096 dyne/cm; (17)Density: 1.369 g/cm³; (18)Flash Point: 224.578 °C; (19)Enthalpy of Vaporization: 70.612 kJ/mol; (20)Boiling Point: 447.728 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is a highly flammable and irritating to skin. Danger of serious damage to health by prolonged exposure and harmful by inhalation. It is possible risk of harm to the unborn child. Harmful: may cause lung damage if swallowed. Vapours may cause drowsiness and dizziness. People must wear suitable protective clothing and gloves. If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label.

People can use the following data to convert to the molecule structure.
1.SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
2.InChI: InChI=1/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
3.InChIKey: WYEMLYFITZORAB-UHFFFAOYAF
4.Std. InChI: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)

【Octanol/Water Partition Coefficient】: log Kow = 2.96

【Disposal Methods】: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
Pesticide Disposal: Wastes resulting from using this product may be disposed of on site or at an approved waste disposal facility. If these wastes cannot be disposed of according to label instructions, contact your State Pesticide or Environmental Control Agency, or the Hazardous Waste representatives at the nearest EPA Regional Office for Guidance. Container Disposal: Triple rinse (or equivalent). Then offer for recucling or reconditioning, or puncture and dispose of in a sanitary landfill, or incineration, or if allowed by state and local authorities, by burning. If burned, stay out of smoke. /Endura fungicide/

Use and Manufacturing

【Use and Manufacturing】: Methods of Manufacturing

2-Halopyridinecarboxamides of primary aromaticity in /the/ ortho-position-substituted monoamine, were prepared by reacting 2-halopyridinecarbonyl chloride with the corresponding aromatic monoamine in a solvent mixture containing water and greater than 1 solvent non-mixable with water; whereby the reaction mixture comprises a base in a quantity of 0-<10 mol% based on the 2-halopyridinecarbonyl chloride. Thus a mixture of water and 2-amino-4'-chlorobiphenyl in xylene was heated at 65 deg C under stirring followed by /the/ addition of 2-chloro-3-pyridinecarbonyl chloride and stirring for 10 minutes at 95 deg C to give 93% /boscalid/.

Biomedical Effects and Toxicity

【Biomedical Effects and Toxicity】: Dermal Penetration (rat). Maximum % absorption: 0.01 mg/sq cm = 10.93 (24 hour exposure, 24 hour sacrifice) 0.10 mg/sq cm = 3.76 (24 hour exposure, 24 hour sacrifice) 1.00 mg/sq cm = 1.48 (10 hour exposure, 72 hour sacrifice /From table/
In the rat, Boscalid was readily absorbed and excreted following single oral 50 mg/kg; at single 500 mg/kg or 15 doses of 500 mg/kg, absorption was saturated. Excretion mainly by feces (80-98%). Biliary excretion 40- 50% of fecal activity at 50 mg/kg, 10% at 500 mg/kg. Urine, about 16% at 50 mg/kg, 3-5% at 500 mg/kg. Absorption about 56% at 50 mg/kg and 13-17% at 500 mg/kg. Excretory patterns similar by gender or radiolabel position. /From table/

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】: TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 970(SRC), determined from a log Kow of 2.96(2) and a regression-derived equation(3), indicates that boscalid is expected to have low mobility in soil(SRC). Volatilization of boscalid from moist soil surfaces is not expected to be an important fate process(SRC) given a Henry's Law constant of 5.11X10-10 atm-cu m/mole(2). Boscalid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 5.4X10-9 mm Hg(2). A biodegradation half-life in soil ranging from 96 to 578 days and a dissipation half-life range of 27 to 372 days(4) indicate that biodegradation is not an important environmental fate process in soil(SRC).
TERRESTRIAL FATE: Boscalid is generally persistent in the field based on terrestrial dissipation studies employing both cropped and bare plots in the US and Canada(1). The DT50 dissipation rate ranged from 27 to 372 days, generally being greater than 100 days(1).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 970(SRC), determined from a log Kow of 2.96(2) and a regression-derived equation(3), indicates that boscalid is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon a Henry's Law constant of 5.11X10-10 atm-cu m/mole(2). According to a classification scheme(4), an estimated BCF of 38(SRC), from its log Kow(2) and a regression-derived equation(5), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). A biodegradation half-life in soil ranging from 96 to 578 days and a dissipation half-life range of 27 to 372 days(6) indicate that biodegradation is not an important environmental fate process in water(SRC).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), boscalid, which has a vapor pressure of 5.4X10-9 mm Hg at 20 deg C(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase boscalid may be removed from the air by wet or dry deposition(SRC). Boscalid is stable to photolysis in water(3).

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