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- Double-bond stereo
4-Methoxyphenyl (2E)-3-(3,4-diethoxyphenyl)acrylate
CCOc1ccc(cc1OCC)/C=C/C(=O)Oc2ccc(cc2)OC
InChI=1S/C20H22O5/c1-4-23-18-12-6-15(14-19(18)24-5-2)7-13-20(21)25-17-10-8-16(22-3)9-11-17/h6-14H,4-5H2,1-3H3/b13-7+
GAPQNNBCRHLGOZ-NTUHNPAUSA-N
CSID:640369, http://www.chemspider.com/Chemical-Structure.640369.html (accessed 14:36, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.38 (Adapted Stein & Brown method) Melting Pt (deg C): 161.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-008 (Modified Grain method) Subcooled liquid VP: 1.59E-006 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): 1.518 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13663 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.58E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.855E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -7.642 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1545 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4084 (weeks-months) Biowin4 (Primary Survey Model) : 3.8141 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7929 Biowin6 (MITI Non-Linear Model): 0.7049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5402 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): 0.000212 Pa (1.59E-006 mm Hg) Log Koa (Koawin est ): 11.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 0.205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.338 Mackay model : 0.531 Octanol/air (Koa) model: 0.943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.1994 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 68.8594 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.939 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.864 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): 0.435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.102E+004 Log Koc: 4.492 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.260E-001 L/mol-sec Kb Half-Life at pH 8: 63.662 days Kb Half-Life at pH 7: 1.743 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.597 (BCF = 395.4) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 5.58E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.942E+006 hours (8.09E+004 days) Half-Life from Model Lake : 2.118E+007 hours (8.825E+005 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.00613 3.38 1000 Water 10.8 900 1000 Soil 84.4 1.8e+003 1000 Sediment 4.87 8.1e+003 0 Persistence Time: 1.87e+003 hr
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