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- Double-bond stereo
2-(2,5-Dimethoxyphenyl)-2-oxoethyl (2E)-3-(3,4,5-trimethoxyphenyl)acrylate
COc1ccc(c(c1)C(=O)COC(=O)/C=C/c2cc(c(c(c2)OC)OC)OC)OC
InChI=1S/C22H24O8/c1-25-15-7-8-18(26-2)16(12-15)17(23)13-30-21(24)9-6-14-10-19(27-3)22(29-5)20(11-14)28-4/h6-12H,13H2,1-5H3/b9-6+
RJRLHQQCEJXNQS-RMKNXTFCSA-N
CSID:1761045, http://www.chemspider.com/Chemical-Structure.1761045.html (accessed 19:18, Jul 27, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.35 (Adapted Stein & Brown method) Melting Pt (deg C): 212.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-010 (Modified Grain method) Subcooled liquid VP: 2.85E-008 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): 8.554 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-015 atm-m3/mole Group Method: 1.86E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.864E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -12.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3899 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1060 (months ) Biowin4 (Primary Survey Model) : 3.8393 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0158 Biowin6 (MITI Non-Linear Model): 0.8294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5101 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): 3.8E-006 Pa (2.85E-008 mm Hg) Log Koa (Koawin est ): 15.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.789 Octanol/air (Koa) model: 1.57E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 225.0088 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 227.6688 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.570 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.564 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): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.959E+004 Log Koc: 4.471 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 = 0.671 (BCF = 4.684) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 2.83E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.222E+011 hours (1.759E+010 days) Half-Life from Model Lake : 4.606E+012 hours (1.919E+011 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 6.55e-007 1.09 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.212 1.3e+004 0 Persistence Time: 2.62e+003 hr
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