ChemSpider 2D Image | 6-(5-Bromo-3-pyridinyl)-2-methyl-N-phenyl-4-pyrimidinamine | C16H13BrN4

6-(5-Bromo-3-pyridinyl)-2-methyl-N-phenyl-4-pyrimidinamine

  • Molecular FormulaC16H13BrN4
  • Average mass341.205 Da
  • Monoisotopic mass340.032349 Da
  • ChemSpider ID2770269

More details:






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

4-Pyrimidinamine, 6-(5-bromo-3-pyridinyl)-2-methyl-N-phenyl- [ACD/Index Name]
6-(5-Brom-3-pyridinyl)-2-methyl-N-phenyl-4-pyrimidinamin [German] [ACD/IUPAC Name]
6-(5-Bromo-3-pyridinyl)-2-methyl-N-phenyl-4-pyrimidinamine [ACD/IUPAC Name]
6-(5-Bromo-3-pyridinyl)-2-méthyl-N-phényl-4-pyrimidinamine [French] [ACD/IUPAC Name]
6-(5-bromopyridin-3-yl)-2-methyl-N-phenylpyrimidin-4-amine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 484.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 246.9±28.7 °C
Index of Refraction: 1.670
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 217.68
ACD/KOC (pH 5.5): 1521.90
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 282.45
ACD/KOC (pH 7.4): 1974.80
Polar Surface Area: 51 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 232.9±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-009  (Modified Grain method)
    Subcooled liquid VP: 5.15E-007 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):  11.71
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.799E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -11.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2692
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9072  (months      )
   Biowin4 (Primary Survey Model) :   3.0112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2119
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1869
 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):  6.87E-005 Pa (5.15E-007 mm Hg)
  Log Koa (Koawin est  ): 15.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0437 
       Octanol/air (Koa) model:  426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.612 
       Mackay model           :  0.778 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.695 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.027E+004
      Log Koc:  4.307 

 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 = 1.804 (BCF = 63.61)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.309E+010  hours   (1.795E+009 days)
    Half-Life from Model Lake :   4.7E+011  hours   (1.959E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       3.93e-007       1.28         1000       
   Water     9.77            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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