ChemSpider 2D Image | 2-amino-4-trifluoromethylpyrimidine | C5H4F3N3

2-amino-4-trifluoromethylpyrimidine

  • Molecular FormulaC5H4F3N3
  • Average mass163.101 Da
  • Monoisotopic mass163.035736 Da
  • ChemSpider ID518014

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

16075-42-6 [RN]
2-Amino-4-(trifluoromethyl)pyrimidine
2-amino-4-trifluoromethylpyrimidine
2-Pyrimidinamine, 4-(trifluoromethyl)- [ACD/Index Name]
4-(Trifluormethyl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-(Trifluoromethyl)-2-pyrimidinamine [ACD/IUPAC Name]
4-(Trifluorométhyl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-(trifluoromethyl)pyrimidin-2-amine
[16075-42-6] [RN]
2-Amino-4-(Trifluoromethyl)pyrimidine (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00828624 [DBID]
CCRIS 4693 [DBID]
ZINC01023366 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 260.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 111.5±30.1 °C
Index of Refraction: 1.479
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.10
ACD/KOC (pH 5.5): 59.28
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.11
ACD/KOC (pH 7.4): 59.29
Polar Surface Area: 52 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 111.7±3.0 cm3

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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