5-{4-[2-(5-Acetyl-2-pyridinyl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione
CC(=O)c1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
InChI=1S/C19H18N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11,17H,8-10H2,1H3,(H,21,23,24)
JMLKLMFMQRAJNI-UHFFFAOYSA-N
CSID:4372749, http://www.chemspider.com/Chemical-Structure.4372749.html (accessed 16:27, Apr 19, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.17 (Adapted Stein & Brown method) Melting Pt (deg C): 282.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.36E-015 (Modified Grain method) Subcooled liquid VP: 3.77E-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): 27.87 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 355.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.374E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -13.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6647 Biowin2 (Non-Linear Model) : 0.2809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9361 (months ) Biowin4 (Primary Survey Model) : 3.2124 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1020 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3376 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): 5.03E-010 Pa (3.77E-012 mm Hg) Log Koa (Koawin est ): 15.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.97E+003 Octanol/air (Koa) model: 1.12E+003 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 = 57.6543 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.226 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 : 3526 Log Koc: 3.547 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 = 0.464 (BCF = 2.912) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 2.14E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.266E+011 hours (2.194E+010 days) Half-Life from Model Lake : 5.744E+012 hours (2.393E+011 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 0.00544 4.45 1000 Water 13.8 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 0.144 1.3e+004 0 Persistence Time: 2.38e+003 hr
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