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2-(4-Chlorophenyl)-2-oxoethyl 5-oxo-1-phenyl-3-pyrrolidinecarboxylate
c1ccc(cc1)N2CC(CC2=O)C(=O)OCC(=O)c3ccc(cc3)Cl
InChI=1S/C19H16ClNO4/c20-15-8-6-13(7-9-15)17(22)12-25-19(24)14-10-18(23)21(11-14)16-4-2-1-3-5-16/h1-9,14H,10-12H2
AWNAOQQGDMFQCH-UHFFFAOYSA-N
CSID:3029847, http://www.chemspider.com/Chemical-Structure.3029847.html (accessed 15:08, Jun 16, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.05 (Adapted Stein & Brown method) Melting Pt (deg C): 210.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-010 (Modified Grain method) Subcooled liquid VP: 3.66E-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): 65.53 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 174.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.838E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -11.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9140 Biowin2 (Non-Linear Model) : 0.9825 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2874 (weeks-months) Biowin4 (Primary Survey Model) : 3.5832 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4172 Biowin6 (MITI Non-Linear Model): 0.1189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1694 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): 4.88E-006 Pa (3.66E-008 mm Hg) Log Koa (Koawin est ): 13.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.615 Octanol/air (Koa) model: 8.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.2000 E-12 cm3/molecule-sec Half-Life = 0.530 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.354 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 571.7 Log Koc: 2.757 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.226E-001 L/mol-sec Kb Half-Life at pH 8: 11.102 days Kb Half-Life at pH 7: 111.015 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.199 (BCF = 1.58) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 1.23E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.004E+009 hours (3.752E+008 days) Half-Life from Model Lake : 9.822E+010 hours (4.093E+009 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 3.74e-005 12.7 1000 Water 18.9 900 1000 Soil 81 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.55e+003 hr
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