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2-Methyl-4-oxo-3-phenyl-4H-chromen-7-yl 2-furoate
Cc1c(c(=O)c2ccc(cc2o1)OC(=O)c3ccco3)c4ccccc4
InChI=1S/C21H14O5/c1-13-19(14-6-3-2-4-7-14)20(22)16-10-9-15(12-18(16)25-13)26-21(23)17-8-5-11-24-17/h2-12H,1H3
CQSGCTDOZSHCTN-UHFFFAOYSA-N
CSID:794152, http://www.chemspider.com/Chemical-Structure.794152.html (accessed 14:54, Jun 16, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.24 (Adapted Stein & Brown method) Melting Pt (deg C): 199.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-009 (Modified Grain method) Subcooled liquid VP: 1.37E-007 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): 1.593 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.50777 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.636E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -8.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0237 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5154 (weeks-months) Biowin4 (Primary Survey Model) : 3.6368 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4293 Biowin6 (MITI Non-Linear Model): 0.1781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1171 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): 1.83E-005 Pa (1.37E-007 mm Hg) Log Koa (Koawin est ): 12.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.164 Octanol/air (Koa) model: 0.755 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.856 Mackay model : 0.929 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.6057 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.315 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.38E+004 Log Koc: 4.140 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E+000 L/mol-sec Kb Half-Life at pH 8: 1.373 days Kb Half-Life at pH 7: 13.730 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.717 (BCF = 52.07) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 1.35E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.071E+006 hours (3.363E+005 days) Half-Life from Model Lake : 8.805E+007 hours (3.669E+006 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.00562 0.349 1000 Water 12.8 900 1000 Soil 82 1.8e+003 1000 Sediment 5.16 8.1e+003 0 Persistence Time: 1.52e+003 hr
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