2-(4-Chlorophenyl)-2-oxoethyl 1-[4-(methoxycarbonyl)phenyl]-5-oxo-3-pyrrolidinecarboxylate
COC(=O)c1ccc(cc1)N2CC(CC2=O)C(=O)OCC(=O)c3ccc(cc3)Cl
InChI=1S/C21H18ClNO6/c1-28-20(26)14-4-8-17(9-5-14)23-11-15(10-19(23)25)21(27)29-12-18(24)13-2-6-16(22)7-3-13/h2-9,15H,10-12H2,1H3
OKSYVQDPAOJWAM-UHFFFAOYSA-N
CSID:10012334, http://www.chemspider.com/Chemical-Structure.10012334.html (accessed 06:18, Dec 8, 2023)
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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.66 (Adapted Stein & Brown method) Melting Pt (deg C): 222.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-011 (Modified Grain method) Subcooled liquid VP: 5.44E-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): 39.81 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 303.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.93E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.731E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -13.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9325 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2774 (weeks-months) Biowin4 (Primary Survey Model) : 3.7236 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5805 Biowin6 (MITI Non-Linear Model): 0.2087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1999 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): 7.25E-007 Pa (5.44E-009 mm Hg) Log Koa (Koawin est ): 15.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.14 Octanol/air (Koa) model: 931 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9902 E-12 cm3/molecule-sec Half-Life = 0.892 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.705 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 267.9 Log Koc: 2.428 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.631E-001 L/mol-sec Kb Half-Life at pH 8: 9.294 days Kb Half-Life at pH 7: 92.939 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.072 (BCF = 1.18) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 7.93E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.506E+012 hours (6.273E+010 days) Half-Life from Model Lake : 1.642E+013 hours (6.843E+011 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 1.77e-006 21.4 1000 Water 21.5 900 1000 Soil 78.4 1.8e+003 1000 Sediment 0.0925 8.1e+003 0 Persistence Time: 1.47e+003 hr
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