ChemSpider 2D Image | N-Benzyl-2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinamine | C17H13F3N4

N-Benzyl-2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinamine

  • Molecular FormulaC17H13F3N4
  • Average mass330.307 Da
  • Monoisotopic mass330.109222 Da
  • ChemSpider ID1217491

More details:

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

4-Pyrimidinamine, N-(phenylmethyl)-2-(2-pyridinyl)-6-(trifluoromethyl)- [ACD/Index Name]
N-Benzyl-2-(2-pyridinyl)-6-(trifluormethyl)-4-pyrimidinamin [German] [ACD/IUPAC Name]
N-Benzyl-2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinamine [ACD/IUPAC Name]
N-Benzyl-2-(2-pyridinyl)-6-(trifluorométhyl)-4-pyrimidinamine [French] [ACD/IUPAC Name]
338418-15-8 [RN]
MFCD00139801 [MDL number]
N-benzyl-2-(pyridin-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine
N-benzyl-N-[2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinyl]amine

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

Bionet2_000050 [DBID]
ZINC01387860 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 385.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 187.1±27.9 °C
    Index of Refraction: 1.594
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 273.77
    ACD/KOC (pH 5.5): 1933.21
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 273.79
    ACD/KOC (pH 7.4): 1933.34
    Polar Surface Area: 51 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 248.1±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-008  (Modified Grain method)
    Subcooled liquid VP: 2.43E-006 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):  57.66
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0389 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.945E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -11.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1904
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6291  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9745  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3831
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4559
 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):  0.000324 Pa (2.43E-006 mm Hg)
  Log Koa (Koawin est  ): 13.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00926 
       Octanol/air (Koa) model:  12.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.426 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4969 E-12 cm3/molecule-sec
      Half-Life =     0.690 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.64E+004
      Log Koc:  4.883 

 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 = 1.238 (BCF = 17.3)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.651E+009  hours   (2.771E+008 days)
    Half-Life from Model Lake : 7.255E+010  hours   (3.023E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       6.57e-007       16.6         1000       
   Water     11.9            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  0.112           3.89e+004    0          
     Persistence Time: 4.78e+003 hr

    Click to predict properties on the Chemicalize site


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