Try beta.chemspider
Diethyl 2,4,6-trioxoheptanedioate
CCOC(=O)C(=O)CC(=O)CC(=O)C(=O)OCC
InChI=1S/C11H14O7/c1-3-17-10(15)8(13)5-7(12)6-9(14)11(16)18-4-2/h3-6H2,1-2H3
NANVJYXVUMMBIC-UHFFFAOYSA-N
CSID:277483, http://www.chemspider.com/Chemical-Structure.277483.html (accessed 13:01, May 6, 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) = -2.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.07 (Adapted Stein & Brown method) Melting Pt (deg C): 53.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000179 (Modified Grain method) Subcooled liquid VP: 0.000331 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): 1e+006 log Kow used: -2.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2948e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.84E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.082E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.83 (KowWin est) Log Kaw used: -12.494 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.664 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9798 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8865 (weeks ) Biowin4 (Primary Survey Model) : 3.9109 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9476 Biowin6 (MITI Non-Linear Model): 0.9278 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7327 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): 0.0441 Pa (0.000331 mm Hg) Log Koa (Koawin est ): 9.664 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.8E-005 Octanol/air (Koa) model: 0.00113 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00245 Mackay model : 0.00541 Octanol/air (Koa) model: 0.0831 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.3741 E-12 cm3/molecule-sec Half-Life = 2.445 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.344 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00393 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.27 Log Koc: 1.451 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: -2.83 (estimated) Volatilization from Water: Henry LC: 7.84E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.2E+011 hours (5E+009 days) Half-Life from Model Lake : 1.309E+012 hours (5.455E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.85e-007 58.7 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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