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Ethyl 2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4-{[3-(trifluoromethyl)phenyl]amino}-2,5-dihydro-1H-pyrrole-2-carboxylate
CCOC(=O)C1(C=C(C(=O)N1c2cccc(c2)C(F)(F)F)Nc3cccc(c3)C(F)(F)F)C
InChI=1S/C22H18F6N2O3/c1-3-33-19(32)20(2)12-17(29-15-8-4-6-13(10-15)21(23,24)25)18(31)30(20)16-9-5-7-14(11-16)22(26,27)28/h4-12,29H,3H2,1-2H3
BLOUFBMHAOXECJ-UHFFFAOYSA-N
CSID:4288026, http://www.chemspider.com/Chemical-Structure.4288026.html (accessed 10:30, May 13, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.21 (Adapted Stein & Brown method) Melting Pt (deg C): 207.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-010 (Modified Grain method) Subcooled liquid VP: 5.45E-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): 0.05494 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020601 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.20E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.241E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -7.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.702 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5515 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8683 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7900 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0865 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1421 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): 7.27E-006 Pa (5.45E-008 mm Hg) Log Koa (Koawin est ): 12.702 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.413 Octanol/air (Koa) model: 1.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.937 Mackay model : 0.971 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.4123 E-12 cm3/molecule-sec Half-Life = 0.376 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.517 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.95E+005 Log Koc: 5.597 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.169 (BCF = 1477) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 5.2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.447E+006 hours (1.02E+005 days) Half-Life from Model Lake : 2.67E+007 hours (1.112E+006 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 0.0122 8.54 1000 Water 3.14 4.32e+003 1000 Soil 80.6 8.64e+003 1000 Sediment 16.3 3.89e+004 0 Persistence Time: 8.45e+003 hr
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