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Ethyl 4-(2,5-dioxo-3-{[4-(trifluoromethoxy)phenyl]amino}-1-pyrrolidinyl)benzoate
CCOC(=O)c1ccc(cc1)N2C(=O)CC(C2=O)Nc3ccc(cc3)OC(F)(F)F
InChI=1S/C20H17F3N2O5/c1-2-29-19(28)12-3-7-14(8-4-12)25-17(26)11-16(18(25)27)24-13-5-9-15(10-6-13)30-20(21,22)23/h3-10,16,24H,2,11H2,1H3
VWQOOYRPWLXUOY-UHFFFAOYSA-N
CSID:3227589, http://www.chemspider.com/Chemical-Structure.3227589.html (accessed 06:10, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.52 (Adapted Stein & Brown method) Melting Pt (deg C): 242.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-012 (Modified Grain method) Subcooled liquid VP: 6.15E-010 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): 12.16 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.89559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.89E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.234E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -10.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0984 Biowin2 (Non-Linear Model) : 0.0142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7000 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1617 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0368 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0105 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): 8.2E-008 Pa (6.15E-010 mm Hg) Log Koa (Koawin est ): 13.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.6 Octanol/air (Koa) model: 4.55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.0981 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.643 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4839 Log Koc: 3.685 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.327E-001 L/mol-sec Kb Half-Life at pH 8: 60.434 days Kb Half-Life at pH 7: 1.655 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.339 (BCF = 21.85) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 5.89E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.043E+009 hours (8.512E+007 days) Half-Life from Model Lake : 2.229E+010 hours (9.286E+008 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 0.00328 3.29 1000 Water 10.3 4.32e+003 1000 Soil 89.5 8.64e+003 1000 Sediment 0.127 3.89e+004 0 Persistence Time: 5.02e+003 hr
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