ChemSpider 2D Image | 6-(7-Quinolinyl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-4-pyrimidinamine | C20H11F6N5

6-(7-Quinolinyl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-4-pyrimidinamine

  • Molecular FormulaC20H11F6N5
  • Average mass435.325 Da
  • Monoisotopic mass435.091858 Da
  • ChemSpider ID9434125

More details:

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

4-Pyrimidinamine, 6-(7-quinolinyl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]- [ACD/Index Name]
6-(7-Chinolinyl)-5-(trifluormethyl)-N-[5-(trifluormethyl)-2-pyridinyl]-4-pyrimidinamin [German] [ACD/IUPAC Name]
6-(7-Quinoléinyl)-5-(trifluorométhyl)-N-[5-(trifluorométhyl)-2-pyridinyl]-4-pyrimidinamine [French] [ACD/IUPAC Name]
6-(7-Quinolinyl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-4-pyrimidinamine [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 516.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.9±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6166.71
ACD/KOC (pH 5.5): 17966.13
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6169.52
ACD/KOC (pH 7.4): 17974.36
Polar Surface Area: 64 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 294.8±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-010  (Modified Grain method)
    Subcooled liquid VP: 4.9E-008 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):  0.4065
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.919E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -13.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8889
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8621  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5437  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5877
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2450
 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):  6.53E-006 Pa (4.9E-008 mm Hg)
  Log Koa (Koawin est  ): 17.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.459 
       Octanol/air (Koa) model:  2.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7826 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.553E+006
      Log Koc:  6.658 

 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 = 2.597 (BCF = 395.3)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.213E+012  hours   (9.221E+010 days)
    Half-Life from Model Lake : 2.414E+013  hours   (1.006E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       2.33e-008       9.96         1000       
   Water     3.79            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.35            3.89e+004    0          
     Persistence Time: 8.35e+003 hr

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