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3-[(5-Hydroxynaphtho[1,2-b]furan-3-yl)carbonyl]-2H-chromen-2-one
c1ccc2c(c1)cc(c(=O)o2)C(=O)c3coc4c3cc(c5c4cccc5)O
InChI=1S/C22H12O5/c23-18-10-15-17(11-26-21(15)14-7-3-2-6-13(14)18)20(24)16-9-12-5-1-4-8-19(12)27-22(16)25/h1-11,23H
ALUQXSJARGBEOQ-UHFFFAOYSA-N
CSID:1020488, http://www.chemspider.com/Chemical-Structure.1020488.html (accessed 09:44, Jul 6, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.04 (Adapted Stein & Brown method) Melting Pt (deg C): 246.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-013 (Modified Grain method) Subcooled liquid VP: 3.56E-011 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): 1.274 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8696 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.189E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -13.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8747 Biowin2 (Non-Linear Model) : 0.9230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5858 (weeks-months) Biowin4 (Primary Survey Model) : 3.5801 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2661 Biowin6 (MITI Non-Linear Model): 0.0593 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3311 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): 4.75E-009 Pa (3.56E-011 mm Hg) Log Koa (Koawin est ): 17.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 632 Octanol/air (Koa) model: 4.66E+004 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 = 25.4338 E-12 cm3/molecule-sec Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.047 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 1.119E+005 Log Koc: 5.049 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 = 1.272 (BCF = 18.7) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 5.76E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.919E+012 hours (7.995E+010 days) Half-Life from Model Lake : 2.093E+013 hours (8.722E+011 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 0.000175 5.7 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.18 8.1e+003 0 Persistence Time: 1.85e+003 hr
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