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Ethyl 2-[3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CCOC(=O)c1csc(n1)N2C(CC(=N2)c3ccc(cc3)F)(C(F)(F)F)O
InChI=1S/C16H13F4N3O3S/c1-2-26-13(24)12-8-27-14(21-12)23-15(25,16(18,19)20)7-11(22-23)9-3-5-10(17)6-4-9/h3-6,8,25H,2,7H2,1H3
RVTZZGNPEGKJTH-UHFFFAOYSA-N
CSID:4288957, http://www.chemspider.com/Chemical-Structure.4288957.html (accessed 08:11, May 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.73 (Adapted Stein & Brown method) Melting Pt (deg C): 186.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-010 (Modified Grain method) Subcooled liquid VP: 9.38E-009 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): 0.5564 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.841E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -10.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7846 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3160 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0804 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1037 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0230 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): 1.25E-006 Pa (9.38E-009 mm Hg) Log Koa (Koawin est ): 15.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4 Octanol/air (Koa) model: 515 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.6912 E-12 cm3/molecule-sec Half-Life = 1.391 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.688 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4186 Log Koc: 3.622 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 = 2.654 (BCF = 450.8) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 2.67E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.404E+009 hours (1.835E+008 days) Half-Life from Model Lake : 4.804E+010 hours (2.002E+009 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 5.16e-005 33.4 1000 Water 3.71 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 4.01 3.89e+004 0 Persistence Time: 8.43e+003 hr
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