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- Double-bond stereo
2-(2-Chlorophenyl)-2-oxoethyl (2E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)acrylate
Clc1cc(cc(OC)c1OCC)\C=C\C(=O)OCC(=O)c2ccccc2Cl
InChI=1S/C20H18Cl2O5/c1-3-26-20-16(22)10-13(11-18(20)25-2)8-9-19(24)27-12-17(23)14-6-4-5-7-15(14)21/h4-11H,3,12H2,1-2H3/b9-8+
LJVOOLZUJMBTLN-CMDGGOBGSA-N
CSID:5996319, http://www.chemspider.com/Chemical-Structure.5996319.html (accessed 12:37, May 19, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.38 (Adapted Stein & Brown method) Melting Pt (deg C): 199.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-009 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 0.3022 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14355 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.96E-012 atm-m3/mole Group Method: 3.38E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.637E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -9.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6327 Biowin2 (Non-Linear Model) : 0.7840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8830 (months ) Biowin4 (Primary Survey Model) : 3.2876 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5202 Biowin6 (MITI Non-Linear Model): 0.1065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6593 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): 1.36E-005 Pa (1.02E-007 mm Hg) Log Koa (Koawin est ): 14.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.221 Octanol/air (Koa) model: 25.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.888 Mackay model : 0.946 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.4163 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 44.0763 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.099 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.912 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): 0.917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4672 Log Koc: 3.669 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.873E-001 L/mol-sec Kb Half-Life at pH 8: 42.833 days Kb Half-Life at pH 7: 1.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.020 (BCF = 104.7) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 9.96E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.189E+008 hours (4.955E+006 days) Half-Life from Model Lake : 1.297E+009 hours (5.406E+007 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.000533 5.01 1000 Water 7.41 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 9.65 1.3e+004 0 Persistence Time: 3.15e+003 hr
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