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3-chloro-5-nitro-pyridin-2-ol
c1c(cnc(c1Cl)O)[N+](=O)[O-]
InChI=1S/C5H3ClN2O3/c6-4-1-3(8(10)11)2-7-5(4)9/h1-2H,(H,7,9)
GTOXJMNILNYXLE-UHFFFAOYSA-N
CSID:298048, http://www.chemspider.com/Chemical-Structure.298048.html (accessed 23:48, Jun 5, 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) = -0.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.22 (Adapted Stein & Brown method) Melting Pt (deg C): 135.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-005 (Modified Grain method) Subcooled liquid VP: 0.000154 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): 3633 log Kow used: -0.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7933e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.523E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.58 (KowWin est) Log Kaw used: -9.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7632 Biowin2 (Non-Linear Model) : 0.7972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5861 (weeks-months) Biowin4 (Primary Survey Model) : 3.7007 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3330 Biowin6 (MITI Non-Linear Model): 0.0989 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1065 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): 0.0205 Pa (0.000154 mm Hg) Log Koa (Koawin est ): 8.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000146 Octanol/air (Koa) model: 0.000153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00525 Mackay model : 0.0116 Octanol/air (Koa) model: 0.0121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.9232 E-12 cm3/molecule-sec Half-Life = 1.350 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.199 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.011583 E-17 cm3/molecule-sec Half-Life = 98.938 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0084 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 59.29 Log Koc: 1.773 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: -0.58 (estimated) Volatilization from Water: Henry LC: 1.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.51E+007 hours (3.129E+006 days) Half-Life from Model Lake : 8.192E+008 hours (3.414E+007 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 0.000145 32 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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