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(2E)-3-[5-(3-Methoxy-3-oxopropyl)-2-furyl]acrylate
O=C(OC)CCc1oc(cc1)\C=C\C([O-])=O
InChI=1S/C11H12O5/c1-15-11(14)7-5-9-3-2-8(16-9)4-6-10(12)13/h2-4,6H,5,7H2,1H3,(H,12,13)/p-1/b6-4+
NUIRXLALQFEKIS-GQCTYLIASA-M
CSID:5474770, http://www.chemspider.com/Chemical-Structure.5474770.html (accessed 06:40, May 12, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.15 (Adapted Stein & Brown method) Melting Pt (deg C): 118.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-005 (Modified Grain method) Subcooled liquid VP: 0.000146 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): 1530 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1351.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.297E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -8.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.755 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9423 Biowin2 (Non-Linear Model) : 0.9941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1336 (weeks ) Biowin4 (Primary Survey Model) : 4.0702 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5929 Biowin6 (MITI Non-Linear Model): 0.5635 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6814 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): 0.0195 Pa (0.000146 mm Hg) Log Koa (Koawin est ): 10.755 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000154 Octanol/air (Koa) model: 0.014 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00554 Mackay model : 0.0122 Octanol/air (Koa) model: 0.528 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.5965 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 119.2565 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.101 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.076 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00886 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.88 Log Koc: 1.612 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.515E-002 L/mol-sec Kb Half-Life at pH 8: 94.207 days Kb Half-Life at pH 7: 2.579 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 4.5E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.948E+007 hours (8.118E+005 days) Half-Life from Model Lake : 2.125E+008 hours (8.856E+006 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 0.000865 2.03 1000 Water 22.6 360 1000 Soil 77.3 720 1000 Sediment 0.0816 3.24e+003 0 Persistence Time: 710 hr
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