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5-Hydroxy-4-oxo-1,4-dihydro-2-pyridinecarboxylic acid
c1c(=O)c(c[nH]c1C(=O)O)O
InChI=1S/C6H5NO4/c8-4-1-3(6(10)11)7-2-5(4)9/h1-2,9H,(H,7,8)(H,10,11)
GMYHFMYEZAGTBN-UHFFFAOYSA-N
CSID:3619587, http://www.chemspider.com/Chemical-Structure.3619587.html (accessed 23:17, Apr 26, 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) = -3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.07 (Adapted Stein & Brown method) Melting Pt (deg C): 298.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.08E-012 (Modified Grain method) Subcooled liquid VP: 9.16E-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): 6.968e+005 log Kow used: -3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3543.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Ketones-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.367E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.58 (KowWin est) Log Kaw used: -10.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0658 Biowin2 (Non-Linear Model) : 0.9617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3829 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1600 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7564 Biowin6 (MITI Non-Linear Model): 0.6884 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7940 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): 1.22E-006 Pa (9.16E-009 mm Hg) Log Koa (Koawin est ): 7.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.46 Octanol/air (Koa) model: 3.03E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.000242 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.2962 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.454 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (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]: 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: -3.58 (estimated) Volatilization from Water: Henry LC: 5.22E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.397E+009 hours (5.82E+007 days) Half-Life from Model Lake : 1.524E+010 hours (6.35E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.004 2.8 1000 Water 34.5 208 1000 Soil 65.4 416 1000 Sediment 0.0597 1.87e+003 0 Persistence Time: 385 hr
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