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Methyl 6-oxo-6H-anthra[9,1-bc]furan-2-carboxylate
COC(=O)c1c2cccc3c2c(o1)-c4ccccc4C3=O
InChI=1S/C17H10O4/c1-20-17(19)16-12-8-4-7-11-13(12)15(21-16)10-6-3-2-5-9(10)14(11)18/h2-8H,1H3
FCOJNPBWNBIYCW-UHFFFAOYSA-N
CSID:825475, http://www.chemspider.com/Chemical-Structure.825475.html (accessed 09:57, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.39 (Adapted Stein & Brown method) Melting Pt (deg C): 173.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-008 (Modified Grain method) Subcooled liquid VP: 1.34E-006 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): 0.9091 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.032 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.25E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.559E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -7.760 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7961 Biowin2 (Non-Linear Model) : 0.9361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7020 (weeks-months) Biowin4 (Primary Survey Model) : 3.6530 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4037 Biowin6 (MITI Non-Linear Model): 0.2030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1315 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): 0.000179 Pa (1.34E-006 mm Hg) Log Koa (Koawin est ): 11.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0168 Octanol/air (Koa) model: 0.0676 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.378 Mackay model : 0.573 Octanol/air (Koa) model: 0.844 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.5114 E-12 cm3/molecule-sec Half-Life = 1.941 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.288 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3168 Log Koc: 3.501 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.297 (BCF = 19.8) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 4.25E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.298E+006 hours (9.575E+004 days) Half-Life from Model Lake : 2.507E+007 hours (1.045E+006 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 0.00553 46.6 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.26 8.1e+003 0 Persistence Time: 1.85e+003 hr
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