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- Double-bond stereo
Ethyl (2E)-3-[4-(benzyloxy)-3-methoxyphenyl]acrylate
CCOC(=O)/C=C/c1ccc(c(c1)OC)OCc2ccccc2
InChI=1S/C19H20O4/c1-3-22-19(20)12-10-15-9-11-17(18(13-15)21-2)23-14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3/b12-10+
MANFNAQSNYBICG-ZRDIBKRKSA-N
CSID:4776534, http://www.chemspider.com/Chemical-Structure.4776534.html (accessed 08:09, Jun 17, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.72 (Adapted Stein & Brown method) Melting Pt (deg C): 145.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-007 (Modified Grain method) Subcooled liquid VP: 6.03E-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): 2.686 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-009 atm-m3/mole Group Method: 9.30E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.524E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -7.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1649 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5549 (weeks-months) Biowin4 (Primary Survey Model) : 3.7852 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5897 Biowin6 (MITI Non-Linear Model): 0.4904 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5312 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): 0.000804 Pa (6.03E-006 mm Hg) Log Koa (Koawin est ): 11.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00373 Octanol/air (Koa) model: 0.0614 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.119 Mackay model : 0.23 Octanol/air (Koa) model: 0.831 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.2617 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 52.9217 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.554 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.425 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): 0.174 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9914 Log Koc: 3.996 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec Kb Half-Life at pH 8: 1.939 years Kb Half-Life at pH 7: 19.386 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.535 (BCF = 342.5) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 9.3E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.113E+005 hours (4636 days) Half-Life from Model Lake : 1.214E+006 hours (5.058E+004 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.0519 4.27 1000 Water 12.4 900 1000 Soil 82.9 1.8e+003 1000 Sediment 4.67 8.1e+003 0 Persistence Time: 1.58e+003 hr
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