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1-(4-Ethoxyphenyl)-5-oxo-N-(2-phenylethyl)-3-pyrrolidinecarboxamide
CCOc1ccc(cc1)N2CC(CC2=O)C(=O)NCCc3ccccc3
InChI=1S/C21H24N2O3/c1-2-26-19-10-8-18(9-11-19)23-15-17(14-20(23)24)21(25)22-13-12-16-6-4-3-5-7-16/h3-11,17H,2,12-15H2,1H3,(H,22,25)
YALAXCICQTUZDA-UHFFFAOYSA-N
CSID:514522, http://www.chemspider.com/Chemical-Structure.514522.html (accessed 03:46, Jul 27, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.01 (Adapted Stein & Brown method) Melting Pt (deg C): 240.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-012 (Modified Grain method) Subcooled liquid VP: 8.54E-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): 46.18 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.488 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.047E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -10.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3147 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2010 (months ) Biowin4 (Primary Survey Model) : 3.7636 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2815 Biowin6 (MITI Non-Linear Model): 0.0850 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1123 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): 1.14E-007 Pa (8.54E-010 mm Hg) Log Koa (Koawin est ): 13.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.3 Octanol/air (Koa) model: 5.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.4002 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.598 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 : 1.172E+004 Log Koc: 4.069 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 = 1.205 (BCF = 16.03) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 3.29E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.341E+009 hours (1.392E+008 days) Half-Life from Model Lake : 3.645E+010 hours (1.519E+009 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 0.00311 5.2 1000 Water 15.1 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 0.123 1.3e+004 0 Persistence Time: 2.31e+003 hr
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