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(2-Methoxy-5-{(2E)-3-[4-(methoxycarbonyl)phenyl]-2-propenoyl}phenyl)acetate
O=C(OC)c1ccc(cc1)\C=C\C(=O)c2ccc(OC)c(c2)CC([O-])=O
InChI=1S/C20H18O6/c1-25-18-10-8-15(11-16(18)12-19(22)23)17(21)9-5-13-3-6-14(7-4-13)20(24)26-2/h3-11H,12H2,1-2H3,(H,22,23)/p-1/b9-5+
RVLUQLPMPVRKKB-WEVVVXLNSA-M
CSID:6745635, http://www.chemspider.com/Chemical-Structure.6745635.html (accessed 04:39, Jun 1, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.77 (Adapted Stein & Brown method) Melting Pt (deg C): 212.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-010 (Modified Grain method) Subcooled liquid VP: 2.95E-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): 38.99 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.945 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.25E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.623E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -13.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0191 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7654 (weeks ) Biowin4 (Primary Survey Model) : 3.9374 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5108 Biowin6 (MITI Non-Linear Model): 0.2395 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1152 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.93E-006 Pa (2.95E-008 mm Hg) Log Koa (Koawin est ): 16.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.763 Octanol/air (Koa) model: 8.47E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.8138 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 45.4738 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.998 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.823 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): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 193.4 Log Koc: 2.287 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.809E-002 L/mol-sec Kb Half-Life at pH 8: 210.612 days Kb Half-Life at pH 7: 5.766 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 7.25E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.52E+012 hours (6.334E+010 days) Half-Life from Model Lake : 1.658E+013 hours (6.91E+011 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 5.49e-007 4.88 1000 Water 16.8 360 1000 Soil 82.9 720 1000 Sediment 0.287 3.24e+003 0 Persistence Time: 775 hr
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