Try beta.chemspider
Dimethyl 5,8-dihydroxy-2,3-naphthalenedicarboxylate
COC(=O)c1cc2c(ccc(c2cc1C(=O)OC)O)O
InChI=1S/C14H12O6/c1-19-13(17)9-5-7-8(6-10(9)14(18)20-2)12(16)4-3-11(7)15/h3-6,15-16H,1-2H3
ABEVVHIECPVQAG-UHFFFAOYSA-N
CSID:2029372, http://www.chemspider.com/Chemical-Structure.2029372.html (accessed 11:10, Apr 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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.05 (Adapted Stein & Brown method) Melting Pt (deg C): 153.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-008 (Modified Grain method) Subcooled liquid VP: 2.44E-007 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): 1591 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30879 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-016 atm-m3/mole Group Method: 6.43E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.764E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -14.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.896 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1960 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9819 (weeks ) Biowin4 (Primary Survey Model) : 3.9865 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7399 Biowin6 (MITI Non-Linear Model): 0.7190 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8004 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): 3.25E-005 Pa (2.44E-007 mm Hg) Log Koa (Koawin est ): 15.896 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0922 Octanol/air (Koa) model: 1.93E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.769 Mackay model : 0.881 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.7759 E-12 cm3/molecule-sec Half-Life = 0.570 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.836 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1126 Log Koc: 3.051 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.995E-002 L/mol-sec Kb Half-Life at pH 8: 100.335 days Kb Half-Life at pH 7: 2.747 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.747 (BCF = 5.583) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 6.43E-017 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.513E+013 hours (6.306E+011 days) Half-Life from Model Lake : 1.651E+014 hours (6.879E+012 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 6.34e-009 13.7 1000 Water 24.2 360 1000 Soil 75.7 720 1000 Sediment 0.0756 3.24e+003 0 Persistence Time: 696 hr
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