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Methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]-3-(2-thienyl)propanoate
COC(=O)CC(c1cccs1)SCC(=O)OC
InChI=1S/C11H14O4S2/c1-14-10(12)6-9(8-4-3-5-16-8)17-7-11(13)15-2/h3-5,9H,6-7H2,1-2H3
AVSGXMOSTWEETL-UHFFFAOYSA-N
CSID:2059212, http://www.chemspider.com/Chemical-Structure.2059212.html (accessed 02:10, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.91 (Adapted Stein & Brown method) Melting Pt (deg C): 31.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000263 (Modified Grain method) Subcooled liquid VP: 0.0003 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): 376 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 470.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.525E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -7.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9653 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8733 (weeks ) Biowin4 (Primary Survey Model) : 3.9098 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6980 Biowin6 (MITI Non-Linear Model): 0.7347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8194 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): 0.04 Pa (0.0003 mm Hg) Log Koa (Koawin est ): 9.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5E-005 Octanol/air (Koa) model: 0.00207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0027 Mackay model : 0.00596 Octanol/air (Koa) model: 0.142 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.9717 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.792 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00433 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 223.3 Log Koc: 2.349 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.698E+000 L/mol-sec Kb Half-Life at pH 8: 4.724 days Kb Half-Life at pH 7: 47.238 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.798 (BCF = 6.286) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 2.59E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.744E+006 hours (1.56E+005 days) Half-Life from Model Lake : 4.085E+007 hours (1.702E+006 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 0.00499 5.58 1000 Water 23.4 360 1000 Soil 76.5 720 1000 Sediment 0.0785 3.24e+003 0 Persistence Time: 700 hr
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