Try beta.chemspider
2-Bromo-3-pyridinol 1-oxide
c1cc(c([n+](c1)[O-])Br)O
InChI=1S/C5H4BrNO2/c6-5-4(8)2-1-3-7(5)9/h1-3,8H
FTVWPAXQZFKGMR-UHFFFAOYSA-N
CSID:15263178, http://www.chemspider.com/Chemical-Structure.15263178.html (accessed 00:30, May 22, 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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.52 (Adapted Stein & Brown method) Melting Pt (deg C): 94.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000164 (Modified Grain method) Subcooled liquid VP: 0.000768 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): 1.147e+004 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.593E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6621 Biowin2 (Non-Linear Model) : 0.3839 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6975 (weeks-months) Biowin4 (Primary Survey Model) : 3.4583 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3996 Biowin6 (MITI Non-Linear Model): 0.3458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6305 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): 0.102 Pa (0.000768 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00106 Mackay model : 0.00234 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.0926 E-12 cm3/molecule-sec Half-Life = 5.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 61.336 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0017 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 146.1 Log Koc: 2.165 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: 0.73 (estimated) Volatilization from Water: Henry LC: 3.59E-009 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.252E+005 hours (9383 days) Half-Life from Model Lake : 2.457E+006 hours (1.024E+005 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.048 123 1000 Water 43.2 900 1000 Soil 56.7 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.01e+003 hr
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