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Diethyl (5-oxodihydro-2(3H)-furanylidene)malonate
CCOC(=O)C(=C1CCC(=O)O1)C(=O)OCC
InChI=1S/C11H14O6/c1-3-15-10(13)9(11(14)16-4-2)7-5-6-8(12)17-7/h3-6H2,1-2H3
HPIJXOBAQIJESE-UHFFFAOYSA-N
CSID:281140, http://www.chemspider.com/Chemical-Structure.281140.html (accessed 00:54, Apr 25, 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) = 0.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.19 (Adapted Stein & Brown method) Melting Pt (deg C): 20.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000225 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.959e+004 log Kow used: 0.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17916 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.661E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.15 (KowWin est) Log Kaw used: -6.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1548 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0845 (weeks ) Biowin4 (Primary Survey Model) : 4.1851 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1618 Biowin6 (MITI Non-Linear Model): 0.9858 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0044 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): 0.03 Pa (0.000225 mm Hg) Log Koa (Koawin est ): 7.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0001 Octanol/air (Koa) model: 2.66E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0036 Mackay model : 0.00794 Octanol/air (Koa) model: 0.000213 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.7615 E-12 cm3/molecule-sec Half-Life = 0.602 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.226 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.00577 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 204.3 Log Koc: 2.310 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: 0.15 (estimated) Volatilization from Water: Henry LC: 3.19E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.857E+005 hours (1.19E+004 days) Half-Life from Model Lake : 3.116E+006 hours (1.298E+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 0.0703 9.04 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0719 3.24e+003 0 Persistence Time: 561 hr
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