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2-Amino-5-(trifluoromethyl)pyridinium
FC(F)(F)c1c[nH+]c(N)cc1
InChI=1S/C6H5F3N2/c7-6(8,9)4-1-2-5(10)11-3-4/h1-3H,(H2,10,11)/p+1
RSGVKIIEIXOMPY-UHFFFAOYSA-O
CSID:5305043, http://www.chemspider.com/Chemical-Structure.5305043.html (accessed 03:21, Jul 5, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 199.46 (Adapted Stein & Brown method) Melting Pt (deg C): 29.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.311 (Modified Grain method) Subcooled liquid VP: 0.339 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): 3556 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1126e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.866E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -6.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2384 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9788 (months ) Biowin4 (Primary Survey Model) : 3.2123 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1155 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9130 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): 45.2 Pa (0.339 mm Hg) Log Koa (Koawin est ): 7.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.64E-008 Octanol/air (Koa) model: 8.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.4E-006 Mackay model : 5.31E-006 Octanol/air (Koa) model: 0.000684 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.1058 E-12 cm3/molecule-sec Half-Life = 2.605 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.261 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.85E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 319.6 Log Koc: 2.505 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 = 0.449 (BCF = 2.814) log Kow used: 1.49 (estimated) Volatilization from Water: Henry LC: 2.17E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.435E+004 hours (1431 days) Half-Life from Model Lake : 3.749E+005 hours (1.562E+004 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.187 62.5 1000 Water 35.6 1.44e+003 1000 Soil 64.1 2.88e+003 1000 Sediment 0.091 1.3e+004 0 Persistence Time: 1.39e+003 hr
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