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Ethyl 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CCOC(=O)c1cnn(c1C(F)(F)F)c2nc(cs2)c3ccc(cc3)F
InChI=1S/C16H11F4N3O2S/c1-2-25-14(24)11-7-21-23(13(11)16(18,19)20)15-22-12(8-26-15)9-3-5-10(17)6-4-9/h3-8H,2H2,1H3
VSYNBQYRQXSUNG-UHFFFAOYSA-N
CSID:1223763, http://www.chemspider.com/Chemical-Structure.1223763.html (accessed 18:30, May 21, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.94 (Adapted Stein & Brown method) Melting Pt (deg C): 186.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-008 (Modified Grain method) Subcooled liquid VP: 6.56E-007 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): 1.246 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2124 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.412E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -11.585 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5921 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5679 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2598 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0781 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3818 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): 8.75E-005 Pa (6.56E-007 mm Hg) Log Koa (Koawin est ): 15.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0343 Octanol/air (Koa) model: 1.14E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.553 Mackay model : 0.733 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3221 E-12 cm3/molecule-sec Half-Life = 1.692 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.302 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.831E+004 Log Koc: 4.894 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.439 (BCF = 274.6) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 6.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.807E+010 hours (7.53E+008 days) Half-Life from Model Lake : 1.971E+011 hours (8.214E+009 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 2.86e-007 40.6 1000 Water 3.97 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 2.1 3.89e+004 0 Persistence Time: 8.18e+003 hr
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