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1-(4-Bromophenyl)-N-(2-ethyl-6-methylphenyl)-5-oxo-3-pyrrolidinecarboxamide
CCc1cccc(c1NC(=O)C2CC(=O)N(C2)c3ccc(cc3)Br)C
InChI=1S/C20H21BrN2O2/c1-3-14-6-4-5-13(2)19(14)22-20(25)15-11-18(24)23(12-15)17-9-7-16(21)8-10-17/h4-10,15H,3,11-12H2,1-2H3,(H,22,25)
WPKLATGNHKPUDE-UHFFFAOYSA-N
CSID:2200579, http://www.chemspider.com/Chemical-Structure.2200579.html (accessed 18:59, Jul 6, 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): 566.05 (Adapted Stein & Brown method) Melting Pt (deg C): 243.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-012 (Modified Grain method) Subcooled liquid VP: 5.62E-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): 11.05 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.66389 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.33E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.156E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -9.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.437 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9758 Biowin2 (Non-Linear Model) : 0.8974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9182 (months ) Biowin4 (Primary Survey Model) : 3.3890 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0339 Biowin6 (MITI Non-Linear Model): 0.0121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7414 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): 7.49E-008 Pa (5.62E-010 mm Hg) Log Koa (Koawin est ): 12.437 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40 Octanol/air (Koa) model: 0.671 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.1135 E-12 cm3/molecule-sec Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.282 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.987E+004 Log Koc: 4.475 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 = 1.495 (BCF = 31.27) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 6.33E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.853E+008 hours (7.72E+006 days) Half-Life from Model Lake : 2.021E+009 hours (8.422E+007 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 0.0521 6.56 1000 Water 13 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 0.231 1.3e+004 0 Persistence Time: 2.16e+003 hr
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