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Methyl 2-oxo-2H-cyclohepta[b]furan-3-carboxylate
COC(=O)C1=C2C=CC=CC=C2OC1=O
InChI=1S/C11H8O4/c1-14-10(12)9-7-5-3-2-4-6-8(7)15-11(9)13/h2-6H,1H3
NWECYFMGBPWBAL-UHFFFAOYSA-N
CSID:8257154, http://www.chemspider.com/Chemical-Structure.8257154.html (accessed 21:41, Apr 24, 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) = 0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.02 (Adapted Stein & Brown method) Melting Pt (deg C): 94.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-005 (Modified Grain method) Subcooled liquid VP: 0.000193 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): 1.428e+004 log Kow used: 0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2969.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.638E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.54 (KowWin est) Log Kaw used: -4.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9987 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0284 (weeks ) Biowin4 (Primary Survey Model) : 4.0111 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8235 Biowin6 (MITI Non-Linear Model): 0.8436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7326 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): 0.0257 Pa (0.000193 mm Hg) Log Koa (Koawin est ): 5.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000117 Octanol/air (Koa) model: 5.66E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00419 Mackay model : 0.00924 Octanol/air (Koa) model: 4.53E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.0525 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.817 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.620000 E-17 cm3/molecule-sec Half-Life = 0.707 Days (at 7E11 mol/cm3) Half-Life = 16.978 Hrs Fraction sorbed to airborne particulates (phi): 0.00672 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 71.35 Log Koc: 1.853 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: 0.54 (estimated) Volatilization from Water: Henry LC: 3.68E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2275 hours (94.79 days) Half-Life from Model Lake : 2.494E+004 hours (1039 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.215 1.49 1000 Water 46.6 360 1000 Soil 53.1 720 1000 Sediment 0.0881 3.24e+003 0 Persistence Time: 345 hr
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