Diethyl 4-methylene-5-oxodihydro-3,3(2H)-furandicarboxylate
CCOC(=O)C1(COC(=O)C1=C)C(=O)OCC
InChI=1S/C11H14O6/c1-4-15-9(13)11(10(14)16-5-2)6-17-8(12)7(11)3/h3-6H2,1-2H3
DWTRUJZBUANZGW-UHFFFAOYSA-N
CSID:244570, http://www.chemspider.com/Chemical-Structure.244570.html (accessed 21:56, Apr 17, 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) = 0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.71 (Adapted Stein & Brown method) Melting Pt (deg C): 7.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00042 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.333e+004 log Kow used: 0.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7806.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.738E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.06 (KowWin est) Log Kaw used: -7.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.644 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9708 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8724 (weeks ) Biowin4 (Primary Survey Model) : 4.0317 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2221 Biowin6 (MITI Non-Linear Model): 0.9886 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6432 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): 0.056 Pa (0.00042 mm Hg) Log Koa (Koawin est ): 7.644 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.36E-005 Octanol/air (Koa) model: 1.08E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00193 Mackay model : 0.00427 Octanol/air (Koa) model: 0.000864 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.4898 E-12 cm3/molecule-sec Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.707 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0031 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 182 Log Koc: 2.260 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.06 (estimated) Volatilization from Water: Henry LC: 6.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.428E+006 hours (5.951E+004 days) Half-Life from Model Lake : 1.558E+007 hours (6.492E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0148 10.6 1000 Water 38.5 360 1000 Soil 61.4 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 579 hr
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