3-(4-Methoxyphenyl)-5,6,9-trimethyl-7H-furo[3,2-g]chromen-7-one
Cc1c(c(=O)oc2c1cc3c(coc3c2C)c4ccc(cc4)OC)C
InChI=1S/C21H18O4/c1-11-12(2)21(22)25-20-13(3)19-17(9-16(11)20)18(10-24-19)14-5-7-15(23-4)8-6-14/h5-10H,1-4H3
HKVFZKOFJAVPOC-UHFFFAOYSA-N
CSID:617140, http://www.chemspider.com/Chemical-Structure.617140.html (accessed 17:33, Mar 28, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.58 (Adapted Stein & Brown method) Melting Pt (deg C): 213.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-010 (Modified Grain method) Subcooled liquid VP: 2.23E-008 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): 0.1414 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.33E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.814E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -6.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9491 Biowin2 (Non-Linear Model) : 0.9943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4675 (weeks-months) Biowin4 (Primary Survey Model) : 3.6029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3483 Biowin6 (MITI Non-Linear Model): 0.0935 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0029 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): 2.97E-006 Pa (2.23E-008 mm Hg) Log Koa (Koawin est ): 12.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01 Octanol/air (Koa) model: 0.256 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 0.953 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.9274 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.107 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.137E+005 Log Koc: 5.056 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 = 3.570 (BCF = 3714) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 8.33E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.285E+005 hours (5355 days) Half-Life from Model Lake : 1.402E+006 hours (5.843E+004 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 0.00662 0.272 1000 Water 6.84 900 1000 Soil 45.1 1.8e+003 1000 Sediment 48.1 8.1e+003 0 Persistence Time: 1.94e+003 hr
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