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5-chloro-2-hydroxy-pyridine-3-carboxylic acid
c1c(cnc(c1C(=O)O)O)Cl
InChI=1S/C6H4ClNO3/c7-3-1-4(6(10)11)5(9)8-2-3/h1-2H,(H,8,9)(H,10,11)
XBHXNMLFJZTSAS-UHFFFAOYSA-N
CSID:142510, http://www.chemspider.com/Chemical-Structure.142510.html (accessed 14:02, Jun 14, 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) = -0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.97 (Adapted Stein & Brown method) Melting Pt (deg C): 153.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-006 (Modified Grain method) Subcooled liquid VP: 3.54E-005 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): 1.443e+005 log Kow used: -0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3281e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.738E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.45 (KowWin est) Log Kaw used: -11.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8364 Biowin2 (Non-Linear Model) : 0.8835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9528 (weeks ) Biowin4 (Primary Survey Model) : 4.0877 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5171 Biowin6 (MITI Non-Linear Model): 0.2599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2933 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): 0.00472 Pa (3.54E-005 mm Hg) Log Koa (Koawin est ): 11.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000636 Octanol/air (Koa) model: 0.0557 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0224 Mackay model : 0.0484 Octanol/air (Koa) model: 0.817 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.0331 E-12 cm3/molecule-sec Half-Life = 1.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.793 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.115830 E-17 cm3/molecule-sec Half-Life = 9.894 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0354 (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: -0.45 (estimated) Volatilization from Water: Henry LC: 3.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.019E+010 hours (8.413E+008 days) Half-Life from Model Lake : 2.203E+011 hours (9.178E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 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 9.23e-007 23.1 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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