Try beta.chemspider
Ethyl (2,4-dioxo-1,3-thiazolidin-3-yl)acetate
CCOC(=O)CN1C(=O)CSC1=O
InChI=1S/C7H9NO4S/c1-2-12-6(10)3-8-5(9)4-13-7(8)11/h2-4H2,1H3
GWJPDHRIVMWKOK-UHFFFAOYSA-N
CSID:2403091, http://www.chemspider.com/Chemical-Structure.2403091.html (accessed 01:16, Apr 30, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.42 (Adapted Stein & Brown method) Melting Pt (deg C): 163.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-007 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 1.744e+004 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65501 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.593E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -5.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8250 Biowin2 (Non-Linear Model) : 0.9853 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8903 (weeks ) Biowin4 (Primary Survey Model) : 3.7835 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5703 Biowin6 (MITI Non-Linear Model): 0.5548 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8603 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00152 Pa (1.14E-005 mm Hg) Log Koa (Koawin est ): 5.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00197 Octanol/air (Koa) model: 9.25E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0665 Mackay model : 0.136 Octanol/air (Koa) model: 7.4E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.5869 E-12 cm3/molecule-sec Half-Life = 0.645 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.738 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.101 (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]: Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec Kb Half-Life at pH 8: 13.973 days Kb Half-Life at pH 7: 139.728 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.45 (estimated) Volatilization from Water: Henry LC: 1.83E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4562 hours (190.1 days) Half-Life from Model Lake : 4.989E+004 hours (2079 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.27 15.5 1000 Water 43.7 360 1000 Soil 55 720 1000 Sediment 0.082 3.24e+003 0 Persistence Time: 399 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight