Try beta.chemspider
[2-(2-Oxo-1-pyrrolidinyl)-1,3-thiazol-4-yl]acetic acid
c1c(nc(s1)N2CCCC2=O)CC(=O)O
InChI=1S/C9H10N2O3S/c12-7-2-1-3-11(7)9-10-6(5-15-9)4-8(13)14/h5H,1-4H2,(H,13,14)
ALIZCAWAWGTRCZ-UHFFFAOYSA-N
CSID:4144157, http://www.chemspider.com/Chemical-Structure.4144157.html (accessed 22:26, May 21, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.11 (Adapted Stein & Brown method) Melting Pt (deg C): 173.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.12E-008 (Modified Grain method) Subcooled liquid VP: 3.18E-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): 2946 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3297e+005 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 : 4.32E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.216E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -13.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9773 Biowin2 (Non-Linear Model) : 0.9760 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9347 (weeks ) Biowin4 (Primary Survey Model) : 4.0438 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3585 Biowin6 (MITI Non-Linear Model): 0.2175 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1223 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): 0.000424 Pa (3.18E-006 mm Hg) Log Koa (Koawin est ): 14.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00708 Octanol/air (Koa) model: 225 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.204 Mackay model : 0.361 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.8686 E-12 cm3/molecule-sec Half-Life = 1.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.473 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 1.21 (estimated) Volatilization from Water: Henry LC: 4.32E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.039E+012 hours (8.494E+010 days) Half-Life from Model Lake : 2.224E+013 hours (9.266E+011 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 1.26e-008 28.9 1000 Water 32.6 360 1000 Soil 67.3 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 624 hr
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