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N-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxo-1-phenyl-3-pyrrolidinecarboxamide
c1ccc(cc1)N2CC(CC2=O)C(=O)NCCN3C(=O)CSC3=O
InChI=1S/C16H17N3O4S/c20-13-8-11(9-19(13)12-4-2-1-3-5-12)15(22)17-6-7-18-14(21)10-24-16(18)23/h1-5,11H,6-10H2,(H,17,22)
JPTHNJVRGSFFPB-UHFFFAOYSA-N
CSID:497276, http://www.chemspider.com/Chemical-Structure.497276.html (accessed 07:37, 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) = -0.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.08 (Adapted Stein & Brown method) Melting Pt (deg C): 286.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-015 (Modified Grain method) Subcooled liquid VP: 2.06E-012 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): 1300 log Kow used: -0.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 99533 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.001E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.72 (KowWin est) Log Kaw used: -16.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1306 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3451 (weeks-months) Biowin4 (Primary Survey Model) : 3.7623 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1435 Biowin6 (MITI Non-Linear Model): 0.0243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8272 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): 2.75E-010 Pa (2.06E-012 mm Hg) Log Koa (Koawin est ): 15.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+004 Octanol/air (Koa) model: 887 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.8486 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.258 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 938.4 Log Koc: 2.972 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: -0.72 (estimated) Volatilization from Water: Henry LC: 1.29E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.459E+014 hours (3.525E+013 days) Half-Life from Model Lake : 9.228E+015 hours (3.845E+014 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 1.63e-005 4.51 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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