Try beta.chemspider
1-[(4-Methylphenyl)sulfonyl]-5-(1-piperidinylcarbonyl)-2-pyrrolidinone
Cc1ccc(cc1)S(=O)(=O)N2C(CCC2=O)C(=O)N3CCCCC3
InChI=1S/C17H22N2O4S/c1-13-5-7-14(8-6-13)24(22,23)19-15(9-10-16(19)20)17(21)18-11-3-2-4-12-18/h5-8,15H,2-4,9-12H2,1H3
NZNAGNWCLMLSPP-UHFFFAOYSA-N
CSID:2229019, http://www.chemspider.com/Chemical-Structure.2229019.html (accessed 10:26, May 13, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.17 (Adapted Stein & Brown method) Melting Pt (deg C): 229.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-011 (Modified Grain method) Subcooled liquid VP: 3.5E-009 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): 377.6 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 280.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.748E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -8.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8455 Biowin2 (Non-Linear Model) : 0.7860 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2957 (weeks-months) Biowin4 (Primary Survey Model) : 3.4790 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0211 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2859 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): 4.67E-007 Pa (3.5E-009 mm Hg) Log Koa (Koawin est ): 10.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.43 Octanol/air (Koa) model: 0.0034 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.214 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.2232 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.167 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6232 Log Koc: 3.795 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 = 0.393 (BCF = 2.473) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 4.64E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.362E+007 hours (9.842E+005 days) Half-Life from Model Lake : 2.577E+008 hours (1.074E+007 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.107 4.33 1000 Water 37.2 900 1000 Soil 62.6 1.8e+003 1000 Sediment 0.0902 8.1e+003 0 Persistence Time: 925 hr
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