Try beta.chemspider
(2-Oxo-4-phenyl-1-pyrrolidinyl)acetic acid
c1ccc(cc1)C2CC(=O)N(C2)CC(=O)O
InChI=1S/C12H13NO3/c14-11-6-10(7-13(11)8-12(15)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
IBYVEHXQCORQKW-UHFFFAOYSA-N
CSID:2111616, http://www.chemspider.com/Chemical-Structure.2111616.html (accessed 17:17, May 16, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.59 (Adapted Stein & Brown method) Melting Pt (deg C): 158.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-007 (Modified Grain method) Subcooled liquid VP: 7.19E-006 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): 3271 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.690E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -10.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1088 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9722 (weeks ) Biowin4 (Primary Survey Model) : 4.0588 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4879 Biowin6 (MITI Non-Linear Model): 0.4956 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0994 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): 0.000959 Pa (7.19E-006 mm Hg) Log Koa (Koawin est ): 12.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00313 Octanol/air (Koa) model: 0.252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.102 Mackay model : 0.2 Octanol/air (Koa) model: 0.953 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.5399 E-12 cm3/molecule-sec Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.944 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 77.29 Log Koc: 1.888 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 = 0.500 (BCF = 3.162) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 3.78E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.293E+009 hours (9.556E+007 days) Half-Life from Model Lake : 2.502E+010 hours (1.042E+009 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 9.43e-006 7.89 1000 Water 32.7 360 1000 Soil 67.2 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 624 hr
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