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Your Location：Home>Product Center >> Pesticide API and intermediates >> Tebufenpyrad
  • Tebufenpyrad
Name:Tebufenpyrad
CAS No:119168-77-3

PRODUCT DESCRIPTION

【Name】
1H-Pyrazole-5-carboxamide,4-chloro-N-[[4-(1,1-dimethylethyl)phenyl]methyl]-3-ethyl-1-methyl-
【Iupac name】
N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-
carboxamide
【CAS Registry number】
119168-77-3
【Synonyms】
AC 801757
Fenpyrad
MK 239
Masai
N-(4-tert-Butylbenzyl)-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
Pyranica
4-Chloro-N-(4-tert-butylbenzyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
【Molecular Formula】
C18H24ClN3O (Products with the same molecular formula)
【Molecular Weight】
333.86
【Inchi】
InChI=1/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)
【Canonical SMILES】
CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C
【MOL File】
119168-77-3.mol

Chemical and Physical Properties

【Density】
1.13g/cm3
【Melting Point】
61-62 deg C
【Boiling Point】
468.4°Cat760mmHg
【Vapour】
5.99E-09mmHg at 25°C
【Refractive Index】
1.565
【Flash Point】
237.1°C
【Solubilities】
In water, 2.8 mg/L at 25 deg C
Solubility in water = 2.61 ppm at pH 5.9, 3.21 ppm at pH 4, 2.39 ppm at pH 7, and 2.32 ppm at pH 10 /Technical product/
【Color/Form】
Off-white crystalline
【Storage temp】
0-6°C
【Computed Properties】
Molecular Weight:333.85566 [g/mol]
Molecular Formula:C18H24ClN3O
XLogP3-AA:4.5
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:5
Tautomer Count:2
Exact Mass:333.16079
MonoIsotopic Mass:333.16079
Topological Polar Surface Area:46.9
Heavy Atom Count:23
Formal Charge:0
Complexity:402
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 Hydrophobe Count:2
Feature 3D Ring Count:2
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:22

Safety and Handling

【Hazard Codes】
Xn:Harmful;
【Risk Statements】
R22
【Safety Statements 】
S36
【HazardClass】
6.1(b)
【Safety】

Moderately toxic by ingestion, inhalation, and skin contact. When heated to decomposition it emits toxic vapors of NOx and Cl−.
Safety information of 4-Chloro-N-(4-tert-butylbenzyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide (119168-77-3):
Hazard Codes  Xn 
Risk Statements  
22  Harmful if swallowed 
Safety Statements  
36  Wear suitable protective clothing 
RIDADR  2588 
RTECS  UQ6276400 
HazardClass  6.1(b) 
PackingGroup  III

【PackingGroup 】
III
【Transport】
2588
【Formulations/Preparations】
Trade names: Masai, Pyranica
Emulsifiable concentrate, emulsion oil in water, water dispersible granule, wettable powder.
Trade names: Comanch?; Oscar; Acarifas.
Types of Formulations: 98.9% technical product; 34.6% EC end-use product
【Octanol/Water Partition Coefficient】
log Kow = 5.04 at 25 deg C
【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.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

Tebufenpyrad is produced by the treatment of 4-chloro-1-methyl-3-ethyl-pyrazole-5-carboxylic acid with thionyl chloride under reflux, followed by reaction of the resulting acid chloride with 4-tert-butylbenzylamine.

Biomedical Effects and Toxicity

【Biomedical Effects and Toxicity】
The metabolism study in the rat showed that >80% of tebufenpyrad was absorbed from the digestive system within 24 hours. The compound appeared to undergo rapid and extensive first-pass metabolism to primarily hydroxylated or carboxylated products with little of the parent compound appearing in the urine or feces. It was excreted primarily in the feces which accounted for >/=60% of the elimination; however, a significant portion was found in the urine (16-24%). More than 70% of the test material or its metabolites were eliminated within 72 hours of treatment and >90% was eliminated by 7 days. No accumulation of the parent compound or its metabolites was noted.
...Fish were exposed to 14C-tebufenpyrad treated water (1.2 ug/L) for 28 days, followed by 14 days period for deputation. Bioconcentration factors (BCFs) of 14C reached a steady-state plateau within 7 days of exposure and its maximum BCF was 864. HPLC analysis showed that

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 13,000(SRC), determined from a log Kow of 5.04(2) and a regression-derived equation(3), indicates that tebufenpyrad is expected to be immobile in soil(SRC). Volatilization of tebufenpyrad from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.6X10-11 atm-cu m/mole(SRC), using a fragment constant estimation method(4). Tebufenpyrad is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 5.5X10-8 mm Hg(SRC), determined from a fragment constant method(5). Microbially-mediated degradation has been identified as a major route of dissipation for tebufenpyrad(6).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 13,000(SRC), determined from a log Kow of 5.04(2) and a regression-derived equation(3), indicates that tebufenpyrad is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 1.6X10-11 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 4,000(SRC), from its log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is very high(SRC). Tebufenpyrad is considered to be stable to hydrolysis with half-lives greater than 28 days at pH 5,7, and 9(2). Microbially-mediated degradation has been identified as a major route of dissipation for tebufenpyrad(7).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), tebufenpyrad, which has an estimated vapor pressure of 5.5X10-8 mm Hg at 25 deg C(SRC), determined from a fragment constant method(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase tebufenpyrad may be removed from the air by wet and dry deposition(SRC).

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