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4-Methoxy-7-phenyl-5H-furo[3,2-g]chromen-5-one
COc1c2ccoc2cc3c1c(=O)cc(o3)c4ccccc4
InChI=1S/C18H12O4/c1-20-18-12-7-8-21-15(12)10-16-17(18)13(19)9-14(22-16)11-5-3-2-4-6-11/h2-10H,1H3
QNWOJWLIFBMWKQ-UHFFFAOYSA-N
CSID:4478650, http://www.chemspider.com/Chemical-Structure.4478650.html (accessed 19:36, May 13, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.25 (Adapted Stein & Brown method) Melting Pt (deg C): 176.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-008 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 4.008 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39537 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.128E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -8.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0071 Biowin2 (Non-Linear Model) : 0.9910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4365 (weeks-months) Biowin4 (Primary Survey Model) : 3.5629 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4231 Biowin6 (MITI Non-Linear Model): 0.1939 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1019 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): 0.000161 Pa (1.21E-006 mm Hg) Log Koa (Koawin est ): 12.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0186 Octanol/air (Koa) model: 0.389 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.402 Mackay model : 0.598 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.0778 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6590 Log Koc: 3.819 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 = 1.644 (BCF = 44.03) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 2.08E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.812E+006 hours (2.005E+005 days) Half-Life from Model Lake : 5.25E+007 hours (2.187E+006 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.00258 0.775 1000 Water 11.2 900 1000 Soil 85.2 1.8e+003 1000 Sediment 3.59 8.1e+003 0 Persistence Time: 1.81e+003 hr
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