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Dimethyl 2-oxo-1,3-cyclohexanedicarboxylate
COC(=O)C1CCCC(C1=O)C(=O)OC
InChI=1S/C10H14O5/c1-14-9(12)6-4-3-5-7(8(6)11)10(13)15-2/h6-7H,3-5H2,1-2H3
AJMXWJDBTSDFPB-UHFFFAOYSA-N
CSID:2081608, http://www.chemspider.com/Chemical-Structure.2081608.html (accessed 06:59, 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) = 0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 277.75 (Adapted Stein & Brown method) Melting Pt (deg C): 1.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00603 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.281e+004 log Kow used: 0.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2478e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.180E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.06 (KowWin est) Log Kaw used: -7.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0008 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9837 (weeks ) Biowin4 (Primary Survey Model) : 3.9744 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9649 Biowin6 (MITI Non-Linear Model): 0.9280 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3476 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): 0.841 Pa (0.00631 mm Hg) Log Koa (Koawin est ): 7.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E-006 Octanol/air (Koa) model: 2.38E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000129 Mackay model : 0.000285 Octanol/air (Koa) model: 0.0019 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9186 E-12 cm3/molecule-sec Half-Life = 0.897 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.769 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000207 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.471E-003 L/mol-sec Kb Half-Life at pH 8: 6.328 years Kb Half-Life at pH 7: 63.279 years 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: 2.9E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.955E+006 hours (1.231E+005 days) Half-Life from Model Lake : 3.224E+007 hours (1.343E+006 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 0.00677 21.5 1000 Water 38.4 360 1000 Soil 61.5 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 582 hr
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