ChemSpider 2D Image | 5-(4-Pyridinyl)-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine | C21H11F6N5

5-(4-Pyridinyl)-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine

  • Molecular FormulaC21H11F6N5
  • Average mass447.336 Da
  • Monoisotopic mass447.091858 Da
  • ChemSpider ID4229466

More details:

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

5-(4-Pyridinyl)-2,4-bis[6-(trifluormethyl)-3-pyridinyl]pyrimidin [German] [ACD/IUPAC Name]
5-(4-Pyridinyl)-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine [ACD/IUPAC Name]
5-(4-Pyridinyl)-2,4-bis[6-(trifluorométhyl)-3-pyridinyl]pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 5-(4-pyridinyl)-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]- [ACD/Index Name]
2,4-[Bis(6-(trifluoromethyl)pyridin-3-yl)]-5-(pyridin-4-yl)pyrimidine

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

Peakdale1_002453 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 411.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 202.8±28.7 °C
Index of Refraction: 1.543
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 210.77
ACD/KOC (pH 5.5): 1603.09
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 210.82
ACD/KOC (pH 7.4): 1603.49
Polar Surface Area: 64 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 318.4±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  1.324
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00057542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.179E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -14.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9700
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5422  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5973  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5245
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7096
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 17.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  1.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1051 E-12 cm3/molecule-sec
      Half-Life =     9.679 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   116.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.025E+007
      Log Koc:  7.701 

 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 = 2.066 (BCF = 116.5)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.528E+012  hours   (2.303E+011 days)
    Half-Life from Model Lake : 6.031E+013  hours   (2.513E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       4.55e-008       232          1000       
   Water     4.62            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.646           3.89e+004    0          
     Persistence Time: 7.7e+003 hr

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