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- Double-bond stereo
2-Phenoxyethyl (2E)-3-(3-chloro-1-benzothiophen-2-yl)acrylate
Clc1c3ccccc3sc1\C=C\C(=O)OCCOc2ccccc2
InChI=1S/C19H15ClO3S/c20-19-15-8-4-5-9-16(15)24-17(19)10-11-18(21)23-13-12-22-14-6-2-1-3-7-14/h1-11H,12-13H2/b11-10+
UCZXARVSSDLTLS-ZHACJKMWSA-N
CSID:6033063, http://www.chemspider.com/Chemical-Structure.6033063.html (accessed 16:04, May 12, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.78 (Adapted Stein & Brown method) Melting Pt (deg C): 188.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-009 (Modified Grain method) Subcooled liquid VP: 1.99E-007 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): 0.06997 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019497 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.35E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.584E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -7.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8285 Biowin2 (Non-Linear Model) : 0.9824 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3037 (weeks-months) Biowin4 (Primary Survey Model) : 3.4756 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3749 Biowin6 (MITI Non-Linear Model): 0.0922 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0479 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): 2.65E-005 Pa (1.99E-007 mm Hg) Log Koa (Koawin est ): 13.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.113 Octanol/air (Koa) model: 3.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.803 Mackay model : 0.9 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.8723 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 65.5323 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.041 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.959 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): 0.852 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.171E+004 Log Koc: 4.912 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.468E-002 L/mol-sec Kb Half-Life at pH 8: 325.074 days Kb Half-Life at pH 7: 8.900 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.712 (BCF = 5155) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 9.35E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.186E+006 hours (4.942E+004 days) Half-Life from Model Lake : 1.294E+007 hours (5.392E+005 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 0.0193 3.53 1000 Water 4.63 900 1000 Soil 50.5 1.8e+003 1000 Sediment 44.9 8.1e+003 0 Persistence Time: 2.75e+003 hr
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