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(7,8-Dihydroxy-2-oxo-2H-chromen-4-yl)acetate
[O-]C(=O)CC=1c2c(OC(=O)C=1)c(O)c(O)cc2
InChI=1S/C11H8O6/c12-7-2-1-6-5(3-8(13)14)4-9(15)17-11(6)10(7)16/h1-2,4,12,16H,3H2,(H,13,14)/p-1
LNRFNPKOQGRTFS-UHFFFAOYSA-M
CSID:5352701, http://www.chemspider.com/Chemical-Structure.5352701.html (accessed 18:37, May 21, 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) = 0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.85 (Adapted Stein & Brown method) Melting Pt (deg C): 194.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-010 (Modified Grain method) Subcooled liquid VP: 8.03E-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): 1.326e+005 log Kow used: 0.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0342e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.77E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.117E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.35 (KowWin est) Log Kaw used: -16.445 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1136 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2948 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2009 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7349 Biowin6 (MITI Non-Linear Model): 0.7238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1178 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): 1.07E-006 Pa (8.03E-009 mm Hg) Log Koa (Koawin est ): 16.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.8 Octanol/air (Koa) model: 1.53E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.1619 E-12 cm3/molecule-sec Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.370 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 64.52 Log Koc: 1.810 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: 0.35 (estimated) Volatilization from Water: Henry LC: 8.77E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.026E+015 hours (4.275E+013 days) Half-Life from Model Lake : 1.119E+016 hours (4.664E+014 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.41e-009 1.41 1000 Water 33.6 208 1000 Soil 66.4 416 1000 Sediment 0.0592 1.87e+003 0 Persistence Time: 391 hr
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