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- Double-bond stereo
Ethyl 4-{[(2E)-3-(2-thienyl)-2-propenoyl]oxy}benzoate
CCOC(=O)c1ccc(cc1)OC(=O)/C=C/c2cccs2
InChI=1S/C16H14O4S/c1-2-19-16(18)12-5-7-13(8-6-12)20-15(17)10-9-14-4-3-11-21-14/h3-11H,2H2,1H3/b10-9+
RJGVDTNMAUYXIH-MDZDMXLPSA-N
CSID:4522629, http://www.chemspider.com/Chemical-Structure.4522629.html (accessed 10:05, May 10, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.14 (Adapted Stein & Brown method) Melting Pt (deg C): 101.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-006 (Modified Grain method) Subcooled liquid VP: 1.9E-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): 7.913 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.906 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.714E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -6.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9520 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8114 (weeks ) Biowin4 (Primary Survey Model) : 3.8694 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6199 Biowin6 (MITI Non-Linear Model): 0.5091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3111 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): 0.00253 Pa (1.9E-005 mm Hg) Log Koa (Koawin est ): 10.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00118 Octanol/air (Koa) model: 0.00444 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.041 Mackay model : 0.0865 Octanol/air (Koa) model: 0.262 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.0114 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 33.6714 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.139 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.812 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): 0.0638 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2640 Log Koc: 3.422 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.849E-001 L/mol-sec Kb Half-Life at pH 8: 16.545 days Kb Half-Life at pH 7: 165.452 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.165 (BCF = 146.1) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 7.11E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.432E+005 hours (5966 days) Half-Life from Model Lake : 1.562E+006 hours (6.509E+004 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 0.104 6.29 1000 Water 17.4 360 1000 Soil 81.3 720 1000 Sediment 1.22 3.24e+003 0 Persistence Time: 705 hr
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