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Ethyl 2-[3-(4-acetoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CCOC(=O)c1csc(n1)n2c(cc(n2)c3ccc(cc3)OC(=O)C)C(F)(F)F
InChI=1S/C18H14F3N3O4S/c1-3-27-16(26)14-9-29-17(22-14)24-15(18(19,20)21)8-13(23-24)11-4-6-12(7-5-11)28-10(2)25/h4-9H,3H2,1-2H3
WZFFYFQHKUJEBE-UHFFFAOYSA-N
CSID:1234022, http://www.chemspider.com/Chemical-Structure.1234022.html (accessed 05:19, Jun 5, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.22 (Adapted Stein & Brown method) Melting Pt (deg C): 203.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-009 (Modified Grain method) Subcooled liquid VP: 8.65E-008 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): 2.303 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1581 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.55E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.746E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -13.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3730 Biowin2 (Non-Linear Model) : 0.3676 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0266 (months ) Biowin4 (Primary Survey Model) : 3.4175 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2858 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4741 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): 1.15E-005 Pa (8.65E-008 mm Hg) Log Koa (Koawin est ): 17.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.26 Octanol/air (Koa) model: 2.7E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.904 Mackay model : 0.954 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.8821 E-12 cm3/molecule-sec Half-Life = 0.770 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.246 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.075E+004 Log Koc: 4.317 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.307E+000 L/mol-sec Kb Half-Life at pH 8: 6.140 days Kb Half-Life at pH 7: 61.397 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.974 (BCF = 94.18) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 6.55E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.844E+012 hours (7.682E+010 days) Half-Life from Model Lake : 2.011E+013 hours (8.38E+011 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 4.66e-008 18.5 1000 Water 9.26 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.739 1.3e+004 0 Persistence Time: 2.82e+003 hr
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