ChemSpider 2D Image | N,N-Dimethyl-4-(trifluoromethyl)-6-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-2-pyrimidinamine | C18H19F6N5

N,N-Dimethyl-4-(trifluoromethyl)-6-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-2-pyrimidinamine

  • Molecular FormulaC18H19F6N5
  • Average mass419.367 Da
  • Monoisotopic mass419.154480 Da
  • ChemSpider ID3412624

More details:

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

2-Pyrimidinamine, N,N-dimethyl-4-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]- [ACD/Index Name]
N,N-Dimethyl-4-(trifluormethyl)-6-{4-[3-(trifluormethyl)phenyl]-1-piperazinyl}-2-pyrimidinamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-(trifluoromethyl)-6-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-2-pyrimidinamine [ACD/IUPAC Name]
N,N-Diméthyl-4-(trifluorométhyl)-6-{4-[3-(trifluorométhyl)phényl]-1-pipérazinyl}-2-pyrimidinamine [French] [ACD/IUPAC Name]
339105-22-5 [RN]
MFCD00172879 [MDL number]
N,N-DIMETHYL-4-(TRIFLUOROMETHYL)-6-(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERAZINO)-2-PYRIMIDINAMINE
N,N-dimethyl-4-(trifluoromethyl)-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyrimidin-2-amine
N,N-dimethyl-4-(trifluoromethyl)-6-{4-[3-(trifluoromethyl)phenyl]piperazino}-2-pyrimidinamine
N,N-dimethyl-N-(4-(trifluoromethyl)-6-{4-[3-(trifluoromethyl)phenyl]piperazino}-2-pyrimidinyl)amine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 495.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.4±31.5 °C
    Index of Refraction: 1.528
    Molar Refractivity: 94.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 319.49
    ACD/KOC (pH 5.5): 1348.10
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1590.09
    ACD/KOC (pH 7.4): 6709.50
    Polar Surface Area: 36 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 308.4±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-007  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  0.1865
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.243E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -5.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1087
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4821  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.8299  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5649
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5048
 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):  0.000843 Pa (6.32E-006 mm Hg)
  Log Koa (Koawin est  ): 10.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00356 
       Octanol/air (Koa) model:  0.00274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.18 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.2657 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.934E+005
      Log Koc:  5.286 

 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 = 2.992 (BCF = 981.7)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8884  hours   (370.1 days)
    Half-Life from Model Lake : 9.708E+004  hours   (4045 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.00909         1.05         1000       
   Water     4.98            4.32e+003    1000       
   Soil      80              8.64e+003    1000       
   Sediment  15              3.89e+004    0          
     Persistence Time: 5.3e+003 hr

    Click to predict properties on the Chemicalize site


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