- Charge
4-(3-nitrophenyl)-1-oxido-pyridine
[O-][N+](=O)c1cc(ccc1)c2cc[nH+2]([O-])cc2
InChI=1S/C11H8N2O3/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H/q+1
BOMJGOANUZLWDD-UHFFFAOYSA-N
CSID:10484552, http://www.chemspider.com/Chemical-Structure.10484552.html (accessed 00:58, Mar 29, 2024)
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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.62 (Adapted Stein & Brown method) Melting Pt (deg C): 147.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-007 (Modified Grain method) Subcooled liquid VP: 6.01E-006 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): 341.9 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 138.48 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]: 2.884E-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) : 0.3391 Biowin2 (Non-Linear Model) : 0.0702 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5496 (weeks-months) Biowin4 (Primary Survey Model) : 3.4260 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0559 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1414 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): 0.000801 Pa (6.01E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00374 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.119 Mackay model : 0.23 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9096 E-12 cm3/molecule-sec Half-Life = 11.759 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.167E+004 Log Koc: 4.067 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 = 0.768 (BCF = 5.856) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 2.88E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.992E+006 hours (1.247E+005 days) Half-Life from Model Lake : 3.264E+007 hours (1.36E+006 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.00332 282 1000 Water 24.7 900 1000 Soil 75.2 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.37e+003 hr
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