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2-{[4-(Ethoxycarbonyl)phenyl]amino}-2-oxoethyl 1-(3-chlorophenyl)-5-oxo-3-pyrrolidinecarboxylate
CCOC(=O)c1ccc(cc1)NC(=O)COC(=O)C2CC(=O)N(C2)c3cccc(c3)Cl
InChI=1S/C22H21ClN2O6/c1-2-30-21(28)14-6-8-17(9-7-14)24-19(26)13-31-22(29)15-10-20(27)25(12-15)18-5-3-4-16(23)11-18/h3-9,11,15H,2,10,12-13H2,1H3,(H,24,26)
JZZZGZYTEDEZTO-UHFFFAOYSA-N
CSID:12792285, http://www.chemspider.com/Chemical-Structure.12792285.html (accessed 12:35, May 19, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.83 (Adapted Stein & Brown method) Melting Pt (deg C): 265.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.89E-014 (Modified Grain method) Subcooled liquid VP: 3.41E-011 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): 5.297 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.213 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.719E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -13.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1220 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1815 (months ) Biowin4 (Primary Survey Model) : 3.9093 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5524 Biowin6 (MITI Non-Linear Model): 0.1559 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3498 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): 4.55E-009 Pa (3.41E-011 mm Hg) Log Koa (Koawin est ): 16.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 660 Octanol/air (Koa) model: 4.65E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.9431 E-12 cm3/molecule-sec Half-Life = 0.511 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.129 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2439 Log Koc: 3.387 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.452E-001 L/mol-sec Kb Half-Life at pH 8: 55.246 days Kb Half-Life at pH 7: 1.513 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.537 (BCF = 34.47) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 1.05E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.176E+012 hours (4.9E+010 days) Half-Life from Model Lake : 1.283E+013 hours (5.346E+011 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.00026 12.3 1000 Water 11.2 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.227 1.3e+004 0 Persistence Time: 2.64e+003 hr
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