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- Double-bond stereo
2-Methoxy-4-[(E)-2-phenylvinyl]phenyl 3,4,5-trimethoxybenzoate
COc1cc(ccc1OC(=O)c2cc(c(c(c2)OC)OC)OC)/C=C/c3ccccc3
InChI=1S/C25H24O6/c1-27-21-14-18(11-10-17-8-6-5-7-9-17)12-13-20(21)31-25(26)19-15-22(28-2)24(30-4)23(16-19)29-3/h5-16H,1-4H3/b11-10+
RRNKEAKOYVNWBQ-ZHACJKMWSA-N
CSID:848272, http://www.chemspider.com/Chemical-Structure.848272.html (accessed 11:10, Apr 26, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.97 (Adapted Stein & Brown method) Melting Pt (deg C): 219.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 0.08816 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0047082 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.464E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -9.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3773 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1997 (months ) Biowin4 (Primary Survey Model) : 3.7834 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6821 Biowin6 (MITI Non-Linear Model): 0.3683 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5185 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): 1.61E-006 Pa (1.21E-008 mm Hg) Log Koa (Koawin est ): 15.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86 Octanol/air (Koa) model: 246 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.8702 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 170.4702 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.788 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.753 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.123E+006 Log Koc: 6.051 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.117E+000 L/mol-sec Kb Half-Life at pH 8: 7.179 days Kb Half-Life at pH 7: 71.793 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.279 (BCF = 1903) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 3.61E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.326E+008 hours (1.386E+007 days) Half-Life from Model Lake : 3.628E+009 hours (1.512E+008 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.0013 0.915 1000 Water 5.62 1.44e+003 1000 Soil 69.6 2.88e+003 1000 Sediment 24.7 1.3e+004 0 Persistence Time: 3.58e+003 hr
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