Try beta.chemspider
(5-Hydroxy-4-oxo-4H-pyran-2-yl)methyl 2,4-dihydroxybenzoate
c1cc(c(cc1O)O)C(=O)OCc2cc(=O)c(co2)O
InChI=1S/C13H10O7/c14-7-1-2-9(10(15)3-7)13(18)20-5-8-4-11(16)12(17)6-19-8/h1-4,6,14-15,17H,5H2
DBVJFNVNSYYQIO-UHFFFAOYSA-N
CSID:14156197, http://www.chemspider.com/Chemical-Structure.14156197.html (accessed 06:36, May 23, 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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.60 (Adapted Stein & Brown method) Melting Pt (deg C): 199.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-011 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 7226 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1170.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Salicylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.220E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -11.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8391 Biowin2 (Non-Linear Model) : 0.8994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9661 (weeks ) Biowin4 (Primary Survey Model) : 3.8522 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7234 Biowin6 (MITI Non-Linear Model): 0.6211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2457 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): 1.69E-007 Pa (1.27E-009 mm Hg) Log Koa (Koawin est ): 12.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.7 Octanol/air (Koa) model: 1.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.8894 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.725E-002 L/mol-sec Kb Half-Life at pH 8: 1.273 years Kb Half-Life at pH 7: 12.735 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.144 (BCF = 1.393) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 4.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.325E+010 hours (9.688E+008 days) Half-Life from Model Lake : 2.537E+011 hours (1.057E+010 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000854 0.991 1000 Water 33.8 360 1000 Soil 66.2 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 613 hr
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