Try beta.chemspider
Methyl 3-(2-thienyl)acrylate
COC(=O)C=Cc1cccs1
InChI=1S/C8H8O2S/c1-10-8(9)5-4-7-3-2-6-11-7/h2-6H,1H3
HKVOGMDMMCLQFJ-UHFFFAOYSA-N
CSID:2059210, http://www.chemspider.com/Chemical-Structure.2059210.html (accessed 08:24, Aug 1, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 248.67 (Adapted Stein & Brown method) Melting Pt (deg C): 41.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0204 (Modified Grain method) Subcooled liquid VP: 0.0285 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): 866.9 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1508.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.208E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -4.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8416 Biowin2 (Non-Linear Model) : 0.9910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9677 (weeks ) Biowin4 (Primary Survey Model) : 3.8340 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5929 Biowin6 (MITI Non-Linear Model): 0.6347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4950 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): 3.8 Pa (0.0285 mm Hg) Log Koa (Koawin est ): 6.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E-007 Octanol/air (Koa) model: 4.04E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.85E-005 Mackay model : 6.32E-005 Octanol/air (Koa) model: 3.23E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.9173 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 31.5773 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.439 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.065 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 4.58E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 140.1 Log Koc: 2.146 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec Kb Half-Life at pH 8: 1.831 years Kb Half-Life at pH 7: 18.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.976 (BCF = 9.472) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 2.25E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 338.8 hours (14.12 days) Half-Life from Model Lake : 3805 hours (158.5 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.695 6.63 1000 Water 29.8 360 1000 Soil 69.3 720 1000 Sediment 0.13 3.24e+003 0 Persistence Time: 428 hr
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