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[(5-Hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate
[O-]C(=O)COc3cc(O)c1c(O/C(=C\C1=O)c2ccccc2)c3
InChI=1S/C17H12O6/c18-12-6-11(22-9-16(20)21)7-15-17(12)13(19)8-14(23-15)10-4-2-1-3-5-10/h1-8,18H,9H2,(H,20,21)/p-1
WURHNPAXJPIXHT-UHFFFAOYSA-M
CSID:5327144, http://www.chemspider.com/Chemical-Structure.5327144.html (accessed 14:38, Jun 16, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.78 (Adapted Stein & Brown method) Melting Pt (deg C): 212.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-011 (Modified Grain method) Subcooled liquid VP: 3.39E-009 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): 204.4 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 572.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.835E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -12.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1861 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8133 (weeks ) Biowin4 (Primary Survey Model) : 3.9594 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6498 Biowin6 (MITI Non-Linear Model): 0.4778 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5704 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.52E-007 Pa (3.39E-009 mm Hg) Log Koa (Koawin est ): 15.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.64 Octanol/air (Koa) model: 564 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.3481 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 161.9 Log Koc: 2.209 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 = 0.500 (BCF = 3.162) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 1.47E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.038E+010 hours (2.933E+009 days) Half-Life from Model Lake : 7.678E+011 hours (3.199E+010 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 9.46e-005 0.77 1000 Water 16.6 360 1000 Soil 83 720 1000 Sediment 0.362 3.24e+003 0 Persistence Time: 777 hr
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