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Methyl (1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetate
COC(=O)CC1(C=CC(=O)C=C1)O
InChI=1S/C9H10O4/c1-13-8(11)6-9(12)4-2-7(10)3-5-9/h2-5,12H,6H2,1H3
WJZSKNRPRWCLLK-UHFFFAOYSA-N
CSID:66043, http://www.chemspider.com/Chemical-Structure.66043.html (accessed 02:33, 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) = -0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.83 (Adapted Stein & Brown method) Melting Pt (deg C): 80.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-005 (Modified Grain method) Subcooled liquid VP: 0.000176 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): 5.227e+005 log Kow used: -0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79982 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.412E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.56 (KowWin est) Log Kaw used: -10.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6579 Biowin2 (Non-Linear Model) : 0.9109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7022 (weeks-months) Biowin4 (Primary Survey Model) : 3.6382 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7738 Biowin6 (MITI Non-Linear Model): 0.8188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0659 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0235 Pa (0.000176 mm Hg) Log Koa (Koawin est ): 9.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000128 Octanol/air (Koa) model: 0.00127 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0046 Mackay model : 0.0101 Octanol/air (Koa) model: 0.0925 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0179 E-12 cm3/molecule-sec Half-Life = 0.445 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.344 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.00736 (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 : 4.049E-003 L/mol-sec Kb Half-Life at pH 8: 5.424 years Kb Half-Life at pH 7: 54.237 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.56 (estimated) Volatilization from Water: Henry LC: 1.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.079E+008 hours (2.533E+007 days) Half-Life from Model Lake : 6.631E+009 hours (2.763E+008 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 1.83e-005 9.41 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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