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1-(3-Chlorophenyl)-N-(1-naphthyl)-5-oxo-3-pyrrolidinecarboxamide
c1ccc2c(c1)cccc2NC(=O)C3CC(=O)N(C3)c4cccc(c4)Cl
InChI=1S/C21H17ClN2O2/c22-16-7-4-8-17(12-16)24-13-15(11-20(24)25)21(26)23-19-10-3-6-14-5-1-2-9-18(14)19/h1-10,12,15H,11,13H2,(H,23,26)
QQRAKDQDQJZZRR-UHFFFAOYSA-N
CSID:2236983, http://www.chemspider.com/Chemical-Structure.2236983.html (accessed 13:35, Apr 30, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.14 (Adapted Stein & Brown method) Melting Pt (deg C): 254.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-013 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 7.365 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.718E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -10.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8117 Biowin2 (Non-Linear Model) : 0.7677 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0779 (months ) Biowin4 (Primary Survey Model) : 3.5669 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0285 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9522 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): 1.77E-008 Pa (1.33E-010 mm Hg) Log Koa (Koawin est ): 13.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 169 Octanol/air (Koa) model: 17.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.0560 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.792 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 : 6.412E+004 Log Koc: 4.807 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.856 (BCF = 71.79) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 7.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.573E+009 hours (6.554E+007 days) Half-Life from Model Lake : 1.716E+010 hours (7.149E+008 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 0.0206 1.58 1000 Water 11.9 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.653 1.3e+004 0 Persistence Time: 2.08e+003 hr
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