- 2 of 2 defined stereocentres
(2S)-2-[(4R)-2-Oxo-4-propyl-1-pyrrolidinyl]butanamide
CCC[C@@H]1CC(=O)N(C1)[C@@H](CC)C(=O)N CopyCopied
InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1 CopyCopied
MSYKRHVOOPPJKU-BDAKNGLRSA-N CopyCopied
CSID:8012964, http://www.chemspider.com/Chemical-Structure.8012964.html (accessed 19:59, Sep 27, 2016) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.48 (Adapted Stein & Brown method) Melting Pt (deg C): 161.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-007 (Modified Grain method) Subcooled liquid VP: 9.05E-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): 6344 log Kow used: 0.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1182e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.25E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.585E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (KowWin est) Log Kaw used: -7.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0668 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6216 (weeks-months) Biowin4 (Primary Survey Model) : 3.9523 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4841 Biowin6 (MITI Non-Linear Model): 0.4353 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7473 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): 0.00121 Pa (9.05E-006 mm Hg) Log Koa (Koawin est ): 8.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00249 Octanol/air (Koa) model: 7.82E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0824 Mackay model : 0.166 Octanol/air (Koa) model: 0.00621 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.7684 E-12 cm3/molecule-sec Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.073 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 335.4 Log Koc: 2.526 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: 0.91 (estimated) Volatilization from Water: Henry LC: 6.25E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.365E+006 hours (5.687E+004 days) Half-Life from Model Lake : 1.489E+007 hours (6.204E+005 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00893 6.15 1000 Water 41.7 900 1000 Soil 58.2 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.03e+003 hr
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