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- 1 of 1 defined stereocentres
(5S)-1-Methyl-5-(1-oxido-3-pyridinyl)-2-pyrrolidinone
O=C2N(C)[C@H](c1c[n+]([O-])ccc1)CC2
InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
CIPULDKLIIVIER-VIFPVBQESA-N
CSID:7991264, http://www.chemspider.com/Chemical-Structure.7991264.html (accessed 08:13, Apr 25, 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) = -0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.36 (Adapted Stein & Brown method) Melting Pt (deg C): 133.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-006 (Modified Grain method) Subcooled liquid VP: 2.02E-005 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): 3059 log Kow used: -0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.380E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8657 Biowin2 (Non-Linear Model) : 0.9506 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7180 (weeks-months) Biowin4 (Primary Survey Model) : 3.7744 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3269 Biowin6 (MITI Non-Linear Model): 0.2827 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4000 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): 0.00269 Pa (2.02E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00111 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0387 Mackay model : 0.0818 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.2557 E-12 cm3/molecule-sec Half-Life = 0.407 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.889 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0602 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1308 Log Koc: 3.117 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: -0.14 (estimated) Volatilization from Water: Henry LC: 1.38E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.899E+006 hours (2.458E+005 days) Half-Life from Model Lake : 6.435E+007 hours (2.681E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00201 9.78 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 977 hr
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