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1-[5-(Trifluoromethyl)-2-pyridinyl]methanamine
c1cc(ncc1C(F)(F)F)CN
InChI=1S/C7H7F3N2/c8-7(9,10)5-1-2-6(3-11)12-4-5/h1-2,4H,3,11H2
HVQOLQUEKRHKKJ-UHFFFAOYSA-N
CSID:3023859, http://www.chemspider.com/Chemical-Structure.3023859.html (accessed 14:17, Jun 16, 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) = 0.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 199.10 (Adapted Stein & Brown method) Melting Pt (deg C): 25.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.343 (Modified Grain method) Subcooled liquid VP: 0.345 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): 2.244e+005 log Kow used: 0.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7221e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.96E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.543E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.49 (KowWin est) Log Kaw used: -6.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1425 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1072 (months ) Biowin4 (Primary Survey Model) : 3.3437 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2090 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3608 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): 46 Pa (0.345 mm Hg) Log Koa (Koawin est ): 7.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.52E-008 Octanol/air (Koa) model: 2.67E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.36E-006 Mackay model : 5.22E-006 Octanol/air (Koa) model: 0.000213 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.8710 E-12 cm3/molecule-sec Half-Life = 1.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.469 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.79E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2776 Log Koc: 3.443 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 = 0.500 (BCF = 3.162) log Kow used: 0.49 (estimated) Volatilization from Water: Henry LC: 6.96E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.116E+005 hours (4652 days) Half-Life from Model Lake : 1.218E+006 hours (5.075E+004 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.076 28.9 1000 Water 47.7 1.44e+003 1000 Soil 52.1 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.16e+003 hr
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