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(2E)-3-{5-[4-(Ethoxycarbonyl)phenyl]-2-furyl}acrylate
O=C([O-])\C=C\c1oc(cc1)c2ccc(C(=O)OCC)cc2
InChI=1S/C16H14O5/c1-2-20-16(19)12-5-3-11(4-6-12)14-9-7-13(21-14)8-10-15(17)18/h3-10H,2H2,1H3,(H,17,18)/p-1/b10-8+
PZZUPCPRLFUZQM-CSKARUKUSA-M
CSID:5591499, http://www.chemspider.com/Chemical-Structure.5591499.html (accessed 04:26, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.78 (Adapted Stein & Brown method) Melting Pt (deg C): 172.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-008 (Modified Grain method) Subcooled liquid VP: 1.17E-006 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): 35.35 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.889 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.48E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.698E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -9.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8581 Biowin2 (Non-Linear Model) : 0.9751 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0713 (weeks ) Biowin4 (Primary Survey Model) : 4.0492 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4968 Biowin6 (MITI Non-Linear Model): 0.2826 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4215 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): 0.000156 Pa (1.17E-006 mm Hg) Log Koa (Koawin est ): 12.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0192 Octanol/air (Koa) model: 2.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.41 Mackay model : 0.606 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.1644 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 91.8244 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.439 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.398 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): 0.508 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 854.7 Log Koc: 2.932 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.597E-002 L/mol-sec Kb Half-Life at pH 8: 222.988 days Kb Half-Life at pH 7: 6.105 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 8.48E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.168E+008 hours (4.868E+006 days) Half-Life from Model Lake : 1.274E+009 hours (5.31E+007 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.00028 2.59 1000 Water 16.1 360 1000 Soil 83.1 720 1000 Sediment 0.761 3.24e+003 0 Persistence Time: 785 hr
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