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- Double-bond stereo
Ethyl [2-({(2E)-3-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2-propenoyl}amino)-1,3-thiazol-4-yl]acetate
CCOC(=O)Cc1csc(n1)NC(=O)/C=C/c2c(nn(c2Cl)c3ccc(cc3)F)C
InChI=1S/C20H18ClFN4O3S/c1-3-29-18(28)10-14-11-30-20(23-14)24-17(27)9-8-16-12(2)25-26(19(16)21)15-6-4-13(22)5-7-15/h4-9,11H,3,10H2,1-2H3,(H,23,24,27)/b9-8+
DRWOSKGONRXSCS-CMDGGOBGSA-N
CSID:11781506, http://www.chemspider.com/Chemical-Structure.11781506.html (accessed 00:03, Apr 30, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.96 (Adapted Stein & Brown method) Melting Pt (deg C): 261.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-013 (Modified Grain method) Subcooled liquid VP: 5.81E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1669 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.59E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.379E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -19.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.084 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0351 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5299 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3455 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0404 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1336 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.75E-009 Pa (5.81E-011 mm Hg) Log Koa (Koawin est ): 24.084 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 387 Octanol/air (Koa) model: 2.98E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.1692 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 65.8292 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.032 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.950 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.516E+004 Log Koc: 4.401 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.868 (BCF = 738.7) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 8.59E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.444E+018 hours (6.017E+016 days) Half-Life from Model Lake : 1.575E+019 hours (6.564E+017 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.66e-011 3.52 1000 Water 3.43 4.32e+003 1000 Soil 89.4 8.64e+003 1000 Sediment 7.13 3.89e+004 0 Persistence Time: 8.75e+003 hr
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