Try beta.chemspider
Methyl 8-oxobicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate
COC(=O)c1cccc2c1C(=O)C2
InChI=1S/C10H8O3/c1-13-10(12)7-4-2-3-6-5-8(11)9(6)7/h2-4H,5H2,1H3
CNZJGFNTBYUJHF-UHFFFAOYSA-N
CSID:2034027, http://www.chemspider.com/Chemical-Structure.2034027.html (accessed 09:53, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 288.02 (Adapted Stein & Brown method) Melting Pt (deg C): 75.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00123 (Modified Grain method) Subcooled liquid VP: 0.00368 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): 3303 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8251.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.632E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -6.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8994 Biowin2 (Non-Linear Model) : 0.9911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8527 (weeks ) Biowin4 (Primary Survey Model) : 3.7318 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6189 Biowin6 (MITI Non-Linear Model): 0.7260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1284 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): 0.491 Pa (0.00368 mm Hg) Log Koa (Koawin est ): 7.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.11E-006 Octanol/air (Koa) model: 7.29E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000221 Mackay model : 0.000489 Octanol/air (Koa) model: 0.000583 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3906 E-12 cm3/molecule-sec Half-Life = 7.692 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 92.298 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000355 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.15 Log Koc: 1.383 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.809E-002 L/mol-sec Kb Half-Life at pH 8: 210.612 days Kb Half-Life at pH 7: 5.766 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.421 (BCF = 0.3789) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 2.32E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.35E+004 hours (1396 days) Half-Life from Model Lake : 3.655E+005 hours (1.523E+004 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.455 185 1000 Water 30.4 360 1000 Soil 69.1 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 619 hr
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