Try beta.chemspider
4-(Trifluoromethyl)-2-pyrimidinamine
c1cnc(nc1C(F)(F)F)N
InChI=1S/C5H4F3N3/c6-5(7,8)3-1-2-10-4(9)11-3/h1-2H,(H2,9,10,11)
NKOTXYPTXKUCDL-UHFFFAOYSA-N
CSID:518014, http://www.chemspider.com/Chemical-Structure.518014.html (accessed 18:49, May 21, 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) = 0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 208.70 (Adapted Stein & Brown method) Melting Pt (deg C): 41.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.151 (Modified Grain method) Subcooled liquid VP: 0.215 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): 1.263e+004 log Kow used: 0.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8331.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.566E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (KowWin est) Log Kaw used: -2.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0843 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1908 (months ) Biowin4 (Primary Survey Model) : 3.2296 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1378 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3674 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): 28.7 Pa (0.215 mm Hg) Log Koa (Koawin est ): 3.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E-007 Octanol/air (Koa) model: 1.31E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.78E-006 Mackay model : 8.37E-006 Octanol/air (Koa) model: 1.04E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9215 E-12 cm3/molecule-sec Half-Life = 5.566 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 66.797 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.08E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.64 Log Koc: 1.540 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: 0.84 (estimated) Volatilization from Water: Henry LC: 3.18E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 24.82 hours (1.034 days) Half-Life from Model Lake : 377.8 hours (15.74 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 1.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.02 134 1000 Water 51.3 1.44e+003 1000 Soil 42.5 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 563 hr
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