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Diethyl oxomalonate
CCOC(=O)C(=O)C(=O)OCC
InChI=1S/C7H10O5/c1-3-11-6(9)5(8)7(10)12-4-2/h3-4H2,1-2H3
DBKKFIIYQGGHJO-UHFFFAOYSA-N
CSID:62322, http://www.chemspider.com/Chemical-Structure.62322.html (accessed 19:39, May 21, 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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 206.09 (Adapted Stein & Brown method) Melting Pt (deg C): -46.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.218 (Mean VP of Antoine & Grain methods) MP (exp database): -30 deg C BP (exp database): 210 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6693 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 5.66e+005 mg/L (22 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5882e+005 mg/L Wat Sol (Exper. database match) = 566000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.464E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -6.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0130 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0947 (weeks ) Biowin4 (Primary Survey Model) : 4.0544 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9812 Biowin6 (MITI Non-Linear Model): 0.9640 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0726 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): 26.8 Pa (0.201 mm Hg) Log Koa (Koawin est ): 7.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E-007 Octanol/air (Koa) model: 4.37E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.04E-006 Mackay model : 8.96E-006 Octanol/air (Koa) model: 0.000349 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3234 E-12 cm3/molecule-sec Half-Life = 3.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.621 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.5E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.47 Log Koc: 1.217 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 = 0.151 (BCF = 1.415) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 1.73E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.466E+004 hours (1861 days) Half-Life from Model Lake : 4.873E+005 hours (2.031E+004 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.358 77.2 1000 Water 34.3 360 1000 Soil 65.3 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 588 hr
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