3,3-Bis(4-hydroxy-1-naphthyl)-2-benzofuran-1(3H)-one
c1ccc2c(c1)c(ccc2O)C3(c4ccccc4C(=O)O3)c5ccc(c6c5cccc6)O
InChI=1S/C28H18O4/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24/h1-16,29-30H
HQHBAGKIEAOSNM-UHFFFAOYSA-N
CSID:62215, http://www.chemspider.com/Chemical-Structure.62215.html (accessed 15:50, Apr 20, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.23 (Adapted Stein & Brown method) Melting Pt (deg C): 284.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-017 (Modified Grain method) MP (exp database): 254 deg C Subcooled liquid VP: 1.34E-014 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): 0.01663 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0069895 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.56E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.414E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -15.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7702 Biowin2 (Non-Linear Model) : 0.7756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3153 (weeks-months) Biowin4 (Primary Survey Model) : 3.3989 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1385 Biowin6 (MITI Non-Linear Model): 0.0217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6917 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): 1.79E-012 Pa (1.34E-014 mm Hg) Log Koa (Koawin est ): 20.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+006 Octanol/air (Koa) model: 1.8E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.1960 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.112E+007 Log Koc: 7.614 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 = 3.466 (BCF = 2924) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 8.56E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.399E+014 hours (5.83E+012 days) Half-Life from Model Lake : 1.526E+015 hours (6.36E+013 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.00233 1.26 1000 Water 6.09 900 1000 Soil 61.2 1.8e+003 1000 Sediment 32.7 8.1e+003 0 Persistence Time: 2.56e+003 hr
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