Try beta.chemspider
2-Fluoro-5-(trifluoromethyl)pyridine
c1cc(ncc1C(F)(F)F)F
InChI=1S/C6H3F4N/c7-5-2-1-4(3-11-5)6(8,9)10/h1-3H
UUODQIKUTGWMPT-UHFFFAOYSA-N
CSID:4576326, http://www.chemspider.com/Chemical-Structure.4576326.html (accessed 23:39, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 114.85 (Adapted Stein & Brown method) Melting Pt (deg C): -23.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 19.6 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1353 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2388.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.15E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.147E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -2.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8160 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7003 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3299 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2817 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1909 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): 2.45E+003 Pa (18.4 mm Hg) Log Koa (Koawin est ): 4.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E-009 Octanol/air (Koa) model: 7.83E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.42E-008 Mackay model : 9.78E-008 Octanol/air (Koa) model: 6.27E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0932 E-12 cm3/molecule-sec Half-Life = 114.816 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.1E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 381.5 Log Koc: 2.581 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 = 0.815 (BCF = 6.536) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 7.15E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.83 hours Half-Life from Model Lake : 236.8 hours (9.867 days) Removal In Wastewater Treatment: Total removal: 5.77 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 percent Total to Air: 3.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.57 2.76e+003 1000 Water 29.7 4.32e+003 1000 Soil 63.6 8.64e+003 1000 Sediment 0.116 3.89e+004 0 Persistence Time: 936 hr
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