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Ethyl 3-{2-[(2-methoxyphenoxy)methyl]-1-oxido-1,3-thiazolidin-3-yl}-3-oxopropanoate
CCOC(=O)CC(=O)N1CCS(=O)C1COc2ccccc2OC
InChI=1S/C16H21NO6S/c1-3-22-16(19)10-14(18)17-8-9-24(20)15(17)11-23-13-7-5-4-6-12(13)21-2/h4-7,15H,3,8-11H2,1-2H3
YYTYBZRYRDEXJC-UHFFFAOYSA-N
CSID:2333578, http://www.chemspider.com/Chemical-Structure.2333578.html (accessed 15:36, Jul 8, 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) = 1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.53 (Adapted Stein & Brown method) Melting Pt (deg C): 205.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.31E-010 (Modified Grain method) Subcooled liquid VP: 6.74E-008 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): 402 log Kow used: 1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49293 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.04E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.667E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.35 (KowWin est) Log Kaw used: -15.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2265 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3835 (weeks-months) Biowin4 (Primary Survey Model) : 3.9236 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7495 Biowin6 (MITI Non-Linear Model): 0.5973 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1326 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): 8.99E-006 Pa (6.74E-008 mm Hg) Log Koa (Koawin est ): 16.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.334 Octanol/air (Koa) model: 1.67E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.923 Mackay model : 0.964 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.0391 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 164.6 Log Koc: 2.216 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.265E-002 L/mol-sec Kb Half-Life at pH 8: 152.364 days Kb Half-Life at pH 7: 4.171 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.342 (BCF = 2.195) log Kow used: 1.35 (estimated) Volatilization from Water: Henry LC: 8.04E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.373E+014 hours (5.72E+012 days) Half-Life from Model Lake : 1.498E+015 hours (6.24E+013 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 1.81e-009 1.02 1000 Water 35.6 900 1000 Soil 64.3 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.14e+003 hr
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