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Name:	Fenhexamid
CAS No:	126833-17-8

PRODUCT DESCRIPTION

【Name】: Cyclohexanecarboxamide,N-(2,3-dichloro-4-hydroxyphenyl)-1-methyl-

【Iupac name】: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide

【CAS Registry number】: 126833-17-8

【Synonyms】: Decree
Elevate
Fenhexamid
KBR 2738
Teldor

【EINECS(EC#)】: 422-530-5

【Molecular Formula】: C14H17 Cl2 N O2 (Products with the same molecular formula)

【Molecular Weight】: 302.20

【Inchi】: InChI=1/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)

【Canonical SMILES】: CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl

【MOL File】
126833-17-8.mol

Chemical and Physical Properties

【Density】: 1.338g/cm³

【Melting Point】: 153 deg C

【Boiling Point】: 457.9°Cat760mmHg

【Vapour】: 5.26E-09mmHg at 25°C

【Refractive Index】: 1.604

【Flash Point】: 230.7°C

【Solubilities】: In water, 20 mg/L at 20 deg C

【Color/Form】: White powder
Solid

【Storage temp】: 0-6°C

【Computed Properties】: Molecular Weight:302.19628 [g/mol]
Molecular Formula:C₁₄H₁₇Cl₂NO₂
XLogP3-AA:4.4
H-Bond Donor:2
H-Bond Acceptor:2
Rotatable Bond Count:2
Tautomer Count:6
Exact Mass:301.063634
MonoIsotopic Mass:301.063634
Topological Polar Surface Area:49.3
Heavy Atom Count:19
Formal Charge:0
Complexity:331
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:1
Feature 3D Donor Count:2
Feature 3D Ring Count:2
Effective Rotor Count:4.2
Conformer Sampling RMSD:0.6
CID Conformer Count:19

Safety and Handling

【Hazard Codes】: N

【Safety Statements 】: Low toxicity by ingestion, inhalation, and skin contact. Experimental reproductive effects. When heated to decomposition it emits toxic vapors of NOx and Cl−.

【Safety】: Low toxicity by ingestion, inhalation, and skin contact. Experimental reproductive effects. When heated to decomposition it emits toxic vapors of NO_x and Cl⁻.
Safety Information about N-(2,3-Dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide (CAS NO.126833-17-8):
Hazard Codes:
N:
Risk Statements about N-(2,3-Dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide (CAS NO.126833-17-8):
R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements about N-(2,3-Dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide (CAS NO.126833-17-8):
S61: Avoid release to the environment. Refer to special instructions safety data sheet.
RIDADR: UN 3077 9/PG 3
RTECS: GU7879550

【Transport】: UN 3077 9/PG 3

【Formulations/Preparations】: Trade names: Decree, Elevate, Teldor
Suspension concentrate, water dispersible granule, wettable powder.
Mixtures: Talat (+tolylfluanid); Young-gune (+tebuconazole) (spray, Korea).
The end-use product (Elevate 50 WDG) is a water dispersible granule formulation containing 50% active ingredient.

【Specification】: N-(2,3-Dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide with CAS number of 126833-17-8 is also known as N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide ; Fenhexamid ; Cyclohexanecarboxamide, N-(2,3-dichloro-4-hydroxyphenyl)-1-methyl- ; Fenhexamid standard ; Fenhexamid N-(2,3-dichlor-4-hydroxyphenyl)-1-methylcyclohexancarboxamid . This product shoud be storaged at 0-6°C.

【Octanol/Water Partition Coefficient】: log Kow = 3.51

【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.

Biomedical Effects and Toxicity

【Biomedical Effects and Toxicity】: Rapidly and completely absorbed/excreted (
At 10 hours, mean dermal absorption /in rats/ was 20% (low dose group).
The absorption, distribution, metabolism and excretion of [Phenyl-UL-14C] KBR 2738 /(pure Fenhexamid)/ in male and female Wistar rats was determined after a single oral low dose of 1 mg/kg, a single oral high dose of 100 mg/kg and 15 repeated low doses of 1 mg/kg/day. 14C-KBR 2738 was rapidly absorbed from the gastrointestinal (GI) tract in all dose groups. After single and repeated administration of the low dose, the plasma concentration peaked within 5 to 10 minutes. After administration of the high dose, the maximum was detected 40 to 90 minutes post-dosing. The absorption of the test compound was shown to be almost complete in a bile-cannulation experiment, as more than 97% of the administered dose was absorbed from the GI tract 48 hours after intraduodenal administration. These results are indicative of a pronounced first pass effect and enterohepatic circulation. Tissue residues declined rapidly and after 48 hours the total radioactivity residue in the body, excluding the GI tract, was
In a 56-day bioavailability study, KBR 2738 (95.4% purity) was administered to 10/sex/dose SPF-bred Wistar rats in their diet (1% peanut oil excipient) at dose levels of 0, 1000, 5000, 10,000, 15,000 or 20,000 ppm (57.5, 284.7, 575.7, 943.8, and 1217.1 mg/kg/day for males and 78.0, 407.1, 896.5, 1492.5 and 1896.7 mg/kg for females) for 56 days. The purpose of this study was to determine whether or not there was saturation of intestinal absorption of KBR 2738 when given in the diet at concentrations of 10,000 to 20,000 ppm. Therefore, KBR 2738 levels were determined in plasma and urine samples after a treatment period of 3 or 4 weeks, when steady state conditions were expected. Results showed that plasma samples taken from 20,000 ppm rats had KBR 2738 levels below the limit of detection. Urine samples showed measurable excretion of conjugated KBR 2738 indicating intestinal absorption in the dose range examined. Males had a maximum excretion rate at 15,000 ppm indicating a saturation of intestinal absorption between 15,000 and 20,000 ppm. Urine excretion in females was somewhat lower than in males, at concentrations of 10,000 ppm and above. The highest value was determined at 20,000 ppm suggesting that saturation in intestinal absorption was not achieved with this dose level in females.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】: TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1,900(SRC), determined from a log Kow of 3.51(2) and a regression-derived equation(3), indicates that fenhexamid is expected to have low mobility in soil(SRC). Fenhexamid has an estimated pka of 7.1 which indicated that roughly 50% will exist as an anion at pH 7 and anions tend to have greater mobility in soils than neutral species. Volatilization of fenhexamid from moist soil surfaces is not an important fate process because anions do not volatilize(SRC) given a calculated Henry's Law constant for the neutral species of 4.9X10-11 atm-cu m/mole(2). Fenhexamid is not expected to volatilize from dry soil surfaces(SRC) based upon an extrapolated vapor pressure of 3X10-9 mm Hg(2). A disappearance time (DT50
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1,900(SRC), determined from a log Kow of 3.51(2) and a regression-derived equation(3), indicates that fenhexamid is expected to adsorb to suspended solids and sediment(SRC). The estimated pKa of fenhexamid is 7.101(4), indicating fenhexamid will partially exist as an anion at pH values of 5 to 9. Volatilization from water surfaces is not expected(3) based upon a calculated Henry's Law constant of 4.93X10-11 atm-cu m/mole(2). According to a classification scheme(6), an estimated BCF of 40(SRC), from a log Kow of 3.51(2) and a regression derived equation(7), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). In laboratory aerobic aquatic systems (DT50 14-24 days), application of 14C-labeled fenhexamid resulted in 70% partitioned to the sediment and unidentified by 100 days, with up to ~6% of the total residues identified as fenhexamid. Fenhexamid is stable to hydrolysis but rapidly degrades in laboratory aqueous photolysis studies. The major photolytic degradation products were dechlorinated and hydroxylated forms of fenhexamid and CO2(8).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), fenhexamid, which has an extrapolated vapor pressure of 3X10-9 mm Hg at 20 deg C(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase fenhexamid may be removed from the air by wet and dry deposition(SRC).

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PRODUCT DESCRIPTION

Chemical and Physical Properties

Safety and Handling

Biomedical Effects and Toxicity

Environmental Fate and Exposure Potential

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