Try beta.chemspider
2-(1,3-Diethoxy-1,3-dioxo-2-propanyl)-4-ethoxy-3-(ethoxycarbonyl)-4-oxobutanoic acid
CCOC(=O)C(C(C(C(=O)OCC)C(=O)OCC)C(=O)O)C(=O)OCC
InChI=1S/C16H24O10/c1-5-23-13(19)10(14(20)24-6-2)9(12(17)18)11(15(21)25-7-3)16(22)26-8-4/h9-11H,5-8H2,1-4H3,(H,17,18)
FFGVIJKBOBIXBD-UHFFFAOYSA-N
CSID:198828, http://www.chemspider.com/Chemical-Structure.198828.html (accessed 04:15, Apr 26, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.78 (Adapted Stein & Brown method) Melting Pt (deg C): 143.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-007 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 1562 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19493 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.63E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.900E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -14.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3378 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2929 (days-weeks ) Biowin4 (Primary Survey Model) : 4.6061 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1959 Biowin6 (MITI Non-Linear Model): 0.9833 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9984 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): 0.00026 Pa (1.95E-006 mm Hg) Log Koa (Koawin est ): 15.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0115 Octanol/air (Koa) model: 596 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.294 Mackay model : 0.48 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.8266 E-12 cm3/molecule-sec Half-Life = 1.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.062 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 592.4 Log Koc: 2.773 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.300E-004 L/mol-sec Kb Half-Life at pH 8: 168.979 years Kb Half-Life at pH 7: 1689.787 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.98 (estimated) Volatilization from Water: Henry LC: 9.63E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.179E+013 hours (4.914E+011 days) Half-Life from Model Lake : 1.287E+014 hours (5.361E+012 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 4.9e-009 26.1 1000 Water 31.2 208 1000 Soil 68.7 416 1000 Sediment 0.0586 1.87e+003 0 Persistence Time: 401 hr
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