Try beta.chemspider
Benzyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
c1ccc(cc1)COC(=O)c2c(nc(s2)Cl)C(F)(F)F
InChI=1S/C12H7ClF3NO2S/c13-11-17-9(12(14,15)16)8(20-11)10(18)19-6-7-4-2-1-3-5-7/h1-5H,6H2
MKQSWTQPLLCSOB-UHFFFAOYSA-N
CSID:82815, http://www.chemspider.com/Chemical-Structure.82815.html (accessed 09:07, Apr 25, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.29 (Adapted Stein & Brown method) Melting Pt (deg C): 125.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.22E-005 (Modified Grain method) MP (exp database): 52 deg C VP (exp database): 2.93E-07 mm Hg at 25 deg C Subcooled liquid VP: 5.42E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.648 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.5 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.59674 mg/L Wat Sol (Exper. database match) = 0.50 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-008 atm-m3/mole Group Method: Incomplete Exper Database: 2.48E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.943E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -4.994 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1938 Biowin2 (Non-Linear Model) : 0.0334 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9309 (months ) Biowin4 (Primary Survey Model) : 3.1777 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1425 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3394 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): 7.23E-005 Pa (5.42E-007 mm Hg) Log Koa (Koawin est ): 9.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0415 Octanol/air (Koa) model: 0.000334 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.6 Mackay model : 0.769 Octanol/air (Koa) model: 0.026 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7395 E-12 cm3/molecule-sec Half-Life = 1.382 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.584 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.684 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.995E+004 Log Koc: 4.300 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.264E-001 L/mol-sec Kb Half-Life at pH 8: 63.443 days Kb Half-Life at pH 7: 1.737 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.490 (BCF = 309.4) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 2.48E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4236 hours (176.5 days) Half-Life from Model Lake : 4.636E+004 hours (1932 days) Removal In Wastewater Treatment: Total removal: 36.85 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.393 33.2 1000 Water 11.4 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 4.79 1.3e+004 0 Persistence Time: 2.02e+003 hr
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