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Your Location：Home>Product Center >> Pesticide API and intermediates >> Cloransulam-methyl
  • Cloransulam-methyl
Name:Cloransulam-methyl
CAS No:147150-35-4

PRODUCT DESCRIPTION

【Name】
Benzoic acid,3-chloro-2-[[(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]amino]-,methyl ester
【Iupac name】
methyl
3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,
5-c]pyrimidin-2-yl)sulfonylamino]benzoate
【CAS Registry number】
147150-35-4
【Synonyms】
[1,2,4]Triazolo[1,5-c]pyrimidine,benzoic acid deriv.
Amplify
Cloransulam methyl ester
Cloransulam-methyl
DE565
FirstRate
Methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[5,1-c]pyrimidin-2-yl)sulfonylamino]benzoate
【Molecular Formula】
C15H13ClFN5O5S (Products with the same molecular formula)
【Molecular Weight】
429.81
【Inchi】
InChI=1/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3
【Canonical SMILES】
CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)F
【MOL File】
147150-35-4.mol

Chemical and Physical Properties

【Density】
1.65g/cm3
【Melting Point】
216-218 deg C
【Boiling Point】
°Cat760mmHg
【Refractive Index】
1.677
【Flash Point】
°C
【Solubilities】
In organic solvents: methanol = 0.047 g/100 ml, acetone = 0.436 g/100 ml, toluene = 14 ppm, hexane = 
In water (25 deg C) = 16 mg/l (distilled), 3 mg/l (pH 5), 184 mg/l (pH 7), 3430 mg/l (pH 9)
【Color/Form】
Off-white powder
【Storage temp】
0-6°C
【Computed Properties】
Molecular Weight:429.810623 [g/mol]
Molecular Formula:C15H13ClFN5O5S
XLogP3-AA:3.1
H-Bond Donor:1
H-Bond Acceptor:7
Rotatable Bond Count:7
Tautomer Count:3
Exact Mass:429.030995
MonoIsotopic Mass:429.030995
Topological Polar Surface Area:133
Heavy Atom Count:28
Formal Charge:0
Complexity:668
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:3
Feature 3D Donor Count:1
Feature 3D Cation Count:3
Feature 3D Ring Count:3
Effective Rotor Count:7
Conformer Sampling RMSD:0.8
CID Conformer Count:218

Safety and Handling

【Formulations/Preparations】
USEPA/OPP Pesticide Code 129116; Trade Names: XDE-565.
84% water dispersable granular in water soluble packaging; 97.5% technical (manufacturing use product)
【Specification】

The CAS register number of Cloransulam-methyl is 147150-35-4. It also can be called as Methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[5,1-c]pyrimidin-2-yl)sulfonylamino]benzoate and the IUPAC name about this chemical is methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoate. Classification code about this chemical is Herbicide.

Physical properties about Cloransulam-methyl are: (1)ACD/LogP: 3.52; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 10.75; (6)ACD/BCF (pH 7.4): 2.9; (7)ACD/KOC (pH 5.5): 75.46; (8)ACD/KOC (pH 7.4): 20.35; (9)#H bond acceptors: 10; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 124.37Å2; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 97.68 cm3; (15)Molar Volume: 259.1 cm3; (16)Polarizability: 38.72x10-24cm3; (17)Surface Tension: 60 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cccc(Cl)c1NS(=O)(=O)c2nc3cc(F)nc(OCC)n3n2
(2)InChI: InChI=1/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3 
(3)InChIKey: BIKACRYIQSLICJ-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3
(5)Std. InChIKey: BIKACRYIQSLICJ-UHFFFAOYSA-N

【Octanol/Water Partition Coefficient】
log Kow= 1.12 @ pH 5; -0.365 @ pH 7; -1.24 @ pH 8.5; 0.268 (distilled water, pH not specified)
【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Biomedical Effects and Toxicity

【Biomedical Effects and Toxicity】
A rat metabolism study showed that radio labeled cloransulam-methyl was excreted mainly via urine in females & urine & feces in males. Less than 0.1% of admin dose was found in any tissue at 72 hr post-dose.
Cloransulam-methyl (CM) was rapidly excreted by /goats/, with 99.9% of the recovered radioactivity appearing in the urine & feces. Radiochemical analysis showed very low residues, with the highest being in the kidneys at 0.122 & 0.128 mg equiv of CM/kg (AN & TP labeled compounds, respectively). Radioactive residues were extracted & fractionated from kidney, liver, & milk. Analysis showed approx 0.066 mg/kg CM in the kidney but PubMed Abstract

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), measured Koc values of 12-262(2) indicate that cloransulam-methyl is expected to have very high to moderate mobility in soil(SRC). Adsorption increases (mobility decreases) at low versus high soil pH(4). However, in field studies(3,4), cloransulam-methyl was not significantly mobile. Volatilization loss from soil surfaces is negligible(4). The aqueous hydrolysis half-life of cloransulam-methyl is reported as follows(3): >365 days (pH 5), 118-231 days (pH 7), 3 days (pH 9), 10 days (natural water at pH 8), 67 days (soil slurry at pH 6.5); therefore, hydrolysis in moist alkaline soils may be important(SRC). On soil surfaces, cloransulam-methyl photolyzes with a half-life of 13 days(3). Aerobic laboratory degradation studies(2) determined half-lives of 9-21 days, but the half-lives increased 10-fold in sterilized soil suggesting microbial degradation was the primary mechanism in non-sterile soil. Based on observed degradation products, the main pathway of degradation appears to be microbial rather than hydrolytic or photolytic(4). In field dissipation studies in Mississippi, Indiana, Wisconsin and North Carolina(3), cloransulam-methyl dissipated with half-lives ranging from 4.2 to 24.1 days (average of about 10-11 days). Soil dissipation half-lives of 8 to 10 days have also been reported(4).
AQUATIC FATE: Based on a classification scheme(1), measured Koc values of 12-262(2) indicate that cloransulam-methyl is expected to have little or moderate adsorption to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 1.06X10-17 atm-cu m/mole(SRC), derived from its vapor pressure, 3.0X10-16 mm Hg at 25 deg C(4), and water solubility, 16 mg/l(4). According to a classification scheme(5), an estimated BCF of 1.5(SRC), from a log Kow of 1.12(4), and a regression-derived equation(6) suggests the potential for bioconcentration in aquatic organisms is low(SRC). The aqueous hydrolysis half-life of cloransulam-methyl is reported as follows(7): >365 days (pH 5), 118-231 days (pH 7), 3 days (pH 9), 10 days (natural water at pH 8), 67 days (soil slurry at pH 6.5); therefore, hydrolysis in alkaline waters may be important(SRC). The half-life of cloransulam-methyl for aqueous photolysis is 54 minutes(7); therefore, photodegradation in shallow sunlit water will be an important fate process(SRC). An anaerobic aquatic half-life of 16 days has been reported(7).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), cloransulam-methyl, which has a vapor pressure of 3.0X10-16 mm Hg at 25 deg C(2), will exist solely in the particulate phase in the ambient atmosphere. Particulate-phase cloransulam-methyl may be removed from the air by wet and dry deposition(SRC).

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