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2-(2-Pyridinyl)pyridine 1-oxide
c1ccnc(c1)c2cccc[n+]2[O-]
InChI=1S/C10H8N2O/c13-12-8-4-2-6-10(12)9-5-1-3-7-11-9/h1-8H
KIKATWFLYDKKOL-UHFFFAOYSA-N
CSID:33511, http://www.chemspider.com/Chemical-Structure.33511.html (accessed 06:53, Apr 25, 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) = 0.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.51 (Adapted Stein & Brown method) Melting Pt (deg C): 110.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-005 (Modified Grain method) Subcooled liquid VP: 0.000125 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): 1.012e+004 log Kow used: 0.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 594.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.053E-010 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) : 0.5105 Biowin2 (Non-Linear Model) : 0.2518 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6023 (weeks-months) Biowin4 (Primary Survey Model) : 3.5791 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2291 Biowin6 (MITI Non-Linear Model): 0.1221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7137 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): 0.0167 Pa (0.000125 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00018 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00646 Mackay model : 0.0142 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4256 E-12 cm3/molecule-sec Half-Life = 7.503 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 90.037 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 411.2 Log Koc: 2.614 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: 0.90 (estimated) Volatilization from Water: Henry LC: 4.05E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.901E+006 hours (7.92E+004 days) Half-Life from Model Lake : 2.074E+007 hours (8.641E+005 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00536 180 1000 Water 41.7 900 1000 Soil 58.2 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.04e+003 hr
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