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1-[2-(2-Fluorophenyl)-2-oxoethyl]-3-hydroxypyridinium
Fc2ccccc2C(=O)C[n+]1cccc(O)c1
InChI=1S/C13H10FNO2/c14-12-6-2-1-5-11(12)13(17)9-15-7-3-4-10(16)8-15/h1-8H,9H2/p+1
JIZOOBCJBAVENY-UHFFFAOYSA-O
CSID:7066544, http://www.chemspider.com/Chemical-Structure.7066544.html (accessed 08:59, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.05 (Adapted Stein & Brown method) Melting Pt (deg C): 127.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-006 (Modified Grain method) Subcooled liquid VP: 2.94E-005 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): 687.8 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 929.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.231E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -10.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0504 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3129 (weeks-months) Biowin4 (Primary Survey Model) : 3.5436 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3357 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2125 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): 0.00392 Pa (2.94E-005 mm Hg) Log Koa (Koawin est ): 11.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000765 Octanol/air (Koa) model: 0.201 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0269 Mackay model : 0.0577 Octanol/air (Koa) model: 0.941 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.3911 E-12 cm3/molecule-sec Half-Life = 1.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.667 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0423 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5213 Log Koc: 3.717 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 = -0.067 (BCF = 0.8572) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 2.43E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.672E+008 hours (1.53E+007 days) Half-Life from Model Lake : 4.006E+009 hours (1.669E+008 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 2.49e-005 27.3 1000 Water 24.7 900 1000 Soil 75.2 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.38e+003 hr
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