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2-[2-Hydroxy-2-(2-nitrophenyl)ethyl]-1-methylpyridinium
[O-][N+](=O)c1ccccc1C(O)Cc2[n+](cccc2)C
InChI=1S/C14H15N2O3/c1-15-9-5-4-6-11(15)10-14(17)12-7-2-3-8-13(12)16(18)19/h2-9,14,17H,10H2,1H3/q+1
NXPXVCCSWUCOKM-UHFFFAOYSA-N
CSID:9112771, http://www.chemspider.com/Chemical-Structure.9112771.html (accessed 05:37, Jul 8, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.21 (Adapted Stein & Brown method) Melting Pt (deg C): 151.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-008 (Modified Grain method) Subcooled liquid VP: 2.09E-007 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): 79.78 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4853.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.533E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -9.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5325 Biowin2 (Non-Linear Model) : 0.1844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5417 (weeks-months) Biowin4 (Primary Survey Model) : 3.4262 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0850 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1769 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): 2.79E-005 Pa (2.09E-007 mm Hg) Log Koa (Koawin est ): 12.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.108 Octanol/air (Koa) model: 0.561 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.795 Mackay model : 0.896 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.2741 E-12 cm3/molecule-sec Half-Life = 0.949 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.385 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2027 Log Koc: 3.307 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 = 0.481 (BCF = 3.024) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 2.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.668E+008 hours (1.528E+007 days) Half-Life from Model Lake : 4.002E+009 hours (1.667E+008 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 0.000125 22.8 1000 Water 17.3 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 1.6e+003 hr
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