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3-(1-Benzofuran-2-yl)-7-hydroxy-8-methyl-4H-chromen-4-one
Cc1c(ccc2c1occ(c2=O)c3cc4ccccc4o3)O
InChI=1S/C18H12O4/c1-10-14(19)7-6-12-17(20)13(9-21-18(10)12)16-8-11-4-2-3-5-15(11)22-16/h2-9,19H,1H3
IMKPUBLPFUGNQQ-UHFFFAOYSA-N
CSID:4667083, http://www.chemspider.com/Chemical-Structure.4667083.html (accessed 09:32, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.03 (Adapted Stein & Brown method) Melting Pt (deg C): 192.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.19E-010 (Modified Grain method) Subcooled liquid VP: 5.27E-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): 15.66 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1243 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.257E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -10.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9176 Biowin2 (Non-Linear Model) : 0.8946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4542 (weeks-months) Biowin4 (Primary Survey Model) : 3.4521 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3249 Biowin6 (MITI Non-Linear Model): 0.1100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4104 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): 7.03E-006 Pa (5.27E-008 mm Hg) Log Koa (Koawin est ): 14.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.427 Octanol/air (Koa) model: 196 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.939 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.7588 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.978 Min 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.479E+004 Log Koc: 4.394 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 = 1.633 (BCF = 42.96) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 4.04E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.478E+009 hours (1.032E+008 days) Half-Life from Model Lake : 2.703E+010 hours (1.126E+009 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 6.52e-005 0.706 1000 Water 10.8 900 1000 Soil 85.9 1.8e+003 1000 Sediment 3.37 8.1e+003 0 Persistence Time: 1.9e+003 hr
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