5-Hydroxy-6-methyl-3,4-pyridinedicarboxylic acid
Cc1c(c(c(cn1)C(=O)O)C(=O)O)O
InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)
LVJJEIJOKPHQOU-UHFFFAOYSA-N
CSID:389354, http://www.chemspider.com/Chemical-Structure.389354.html (accessed 01:43, Sep 22, 2023)
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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.24 (Adapted Stein & Brown method) Melting Pt (deg C): 167.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.9E-008 (Modified Grain method) Subcooled liquid VP: 1.44E-006 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): 4786 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.046 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-016 atm-m3/mole Group Method: 7.39E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.656E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -13.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0233 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7066 (weeks-months) Biowin4 (Primary Survey Model) : 3.5312 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9600 Biowin6 (MITI Non-Linear Model): 0.8984 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.6218 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): 0.000192 Pa (1.44E-006 mm Hg) Log Koa (Koawin est ): 14.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0156 Octanol/air (Koa) model: 201 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.361 Mackay model : 0.556 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.0991 E-12 cm3/molecule-sec Half-Life = 5.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 61.146 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 199.7 Log Koc: 2.300 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: 1.14 (estimated) Volatilization from Water: Henry LC: 4.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.99E+012 hours (8.294E+010 days) Half-Life from Model Lake : 2.171E+013 hours (9.048E+011 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 8.94e-009 122 1000 Water 38.9 900 1000 Soil 61 1.8e+003 1000 Sediment 0.085 8.1e+003 0 Persistence Time: 1.08e+003 hr
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