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N-(5-Chloro-2-methoxyphenyl)-1-(3-chloro-4-methylphenyl)-5-oxo-3-pyrrolidinecarboxamide
Cc1ccc(cc1Cl)N2CC(CC2=O)C(=O)Nc3cc(ccc3OC)Cl
InChI=1S/C19H18Cl2N2O3/c1-11-3-5-14(9-15(11)21)23-10-12(7-18(23)24)19(25)22-16-8-13(20)4-6-17(16)26-2/h3-6,8-9,12H,7,10H2,1-2H3,(H,22,25)
IGZVEEATQQLWTM-UHFFFAOYSA-N
CSID:2411773, http://www.chemspider.com/Chemical-Structure.2411773.html (accessed 21:05, Apr 25, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.19 (Adapted Stein & Brown method) Melting Pt (deg C): 246.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-012 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 12.34 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.86049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.038E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -10.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8024 Biowin2 (Non-Linear Model) : 0.8322 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6755 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3691 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1461 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1507 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): 4.89E-008 Pa (3.67E-010 mm Hg) Log Koa (Koawin est ): 13.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 61.3 Octanol/air (Koa) model: 12.1 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 = 35.0019 E-12 cm3/molecule-sec Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.667 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 : 1.101E+004 Log Koc: 4.042 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 = 1.497 (BCF = 31.39) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 3.52E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.299E+009 hours (1.374E+008 days) Half-Life from Model Lake : 3.598E+010 hours (1.499E+009 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 0.00305 7.33 1000 Water 8.09 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 0.157 3.89e+004 0 Persistence Time: 5.86e+003 hr
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