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N-[2-(Benzylcarbamoyl)phenyl]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide
COc1ccc(cc1)N2CC(CC2=O)C(=O)Nc3ccccc3C(=O)NCc4ccccc4
InChI=1S/C26H25N3O4/c1-33-21-13-11-20(12-14-21)29-17-19(15-24(29)30)25(31)28-23-10-6-5-9-22(23)26(32)27-16-18-7-3-2-4-8-18/h2-14,19H,15-17H2,1H3,(H,27,32)(H,28,31)
JSZLWQGELWALLZ-UHFFFAOYSA-N
CSID:2227007, http://www.chemspider.com/Chemical-Structure.2227007.html (accessed 10:53, May 4, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 727.79 (Adapted Stein & Brown method) Melting Pt (deg C): 319.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-017 (Modified Grain method) Subcooled liquid VP: 2.99E-014 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): 3.558 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8915 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.395E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -17.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4269 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0203 (months ) Biowin4 (Primary Survey Model) : 3.9062 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0713 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9994 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): 3.99E-012 Pa (2.99E-014 mm Hg) Log Koa (Koawin est ): 20.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.53E+005 Octanol/air (Koa) model: 1.87E+008 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 = 53.3456 E-12 cm3/molecule-sec Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.406 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 : 4.617E+004 Log Koc: 4.664 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 = 1.701 (BCF = 50.24) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 4.24E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.908E+016 hours (1.212E+015 days) Half-Life from Model Lake : 3.172E+017 hours (1.322E+016 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 1.62e-005 4.81 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.341 1.3e+004 0 Persistence Time: 2.73e+003 hr
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