- Double-bond stereo
4-[(1E)-3-(2,5-Dimethoxyphenyl)-3-oxo-1-propen-1-yl]-2-methoxyphenyl 3,4-dimethoxybenzoate
O=C(c1cc(OC)ccc1OC)\C=C\c3ccc(OC(=O)c2cc(OC)c(OC)cc2)c(OC)c3
InChI=1S/C27H26O8/c1-30-19-9-13-22(31-2)20(16-19)21(28)10-6-17-7-11-24(25(14-17)33-4)35-27(29)18-8-12-23(32-3)26(15-18)34-5/h6-16H,1-5H3/b10-6+
LFGSIHBWSHNPGV-UXBLZVDNSA-N
CSID:4816899, http://www.chemspider.com/Chemical-Structure.4816899.html (accessed 03:16, Apr 20, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.89 (Adapted Stein & Brown method) Melting Pt (deg C): 246.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-012 (Modified Grain method) Subcooled liquid VP: 3.97E-010 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): 0.1165 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025234 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.539E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -13.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3603 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9689 (months ) Biowin4 (Primary Survey Model) : 3.7497 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8146 Biowin6 (MITI Non-Linear Model): 0.4602 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1023 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): 5.29E-008 Pa (3.97E-010 mm Hg) Log Koa (Koawin est ): 18.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 56.7 Octanol/air (Koa) model: 5.97E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.6511 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 75.3111 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.767 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.704 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.061E+005 Log Koc: 5.783 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.434E-001 L/mol-sec Kb Half-Life at pH 8: 10.792 days Kb Half-Life at pH 7: 107.915 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.000 (BCF = 99.95) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 4E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.202E+012 hours (1.334E+011 days) Half-Life from Model Lake : 3.493E+013 hours (1.455E+012 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 6.41e-006 3.11 1000 Water 7.44 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 9.26 1.3e+004 0 Persistence Time: 3.15e+003 hr
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