ChemSpider 2D Image | N-[3-(1H-Imidazol-1-yl)phenyl]-4-(2-pyridinyl)-2-pyrimidinamine | C18H14N6

N-[3-(1H-Imidazol-1-yl)phenyl]-4-(2-pyridinyl)-2-pyrimidinamine

  • Molecular FormulaC18H14N6
  • Average mass314.344 Da
  • Monoisotopic mass314.127991 Da
  • ChemSpider ID143737

More details:

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

2-Pyrimidinamine, N-[3-(1H-imidazol-1-yl)phenyl]-4-(2-pyridinyl)- [ACD/Index Name]
N-[3-(1H-Imidazol-1-yl)phenyl]-4-(2-pyridinyl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)phenyl]-4-(2-pyridinyl)-2-pyrimidinamine [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)phényl]-4-(2-pyridinyl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
n-[3-(1h-imidazol-1-yl)phenyl]-4-(pyridin-2-yl)pyrimidin-2-amine
(3-Imidazol-1-yl-phenyl)-(4-pyridin-2-yl-pyrimidin-2-yl)-amine
112675-52-2 [RN]
2-Pyrimidinamine, N-(3-(1H-imidazol-1-yl)phenyl)-4-(2-pyridinyl)-
2-Pyrimidinamine,N-[3-(1H-imidazol-1-yl)phenyl]-4-(2-pyridinyl)-
N-(3-(1H-imidazol-1-yl)phenyl)-4-(2-pyridinyl)-2-pyrimidinamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 592.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 312.0±32.9 °C
Index of Refraction: 1.707
Molar Refractivity: 94.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 34.69
ACD/KOC (pH 5.5): 373.40
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.53
ACD/KOC (pH 7.4): 662.27
Polar Surface Area: 69 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 242.6±7.0 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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-011  (Modified Grain method)
    Subcooled liquid VP: 3.54E-009 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):  74.09
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -13.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2096
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1554  (months      )
   Biowin4 (Primary Survey Model) :   3.2671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3074
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0413
 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):  4.72E-007 Pa (3.54E-009 mm Hg)
  Log Koa (Koawin est  ): 16.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36 
       Octanol/air (Koa) model:  3.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.715E+004
      Log Koc:  4.234 

 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 = 1.225 (BCF = 16.79)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.02E+012  hours   (8.415E+010 days)
    Half-Life from Model Lake : 2.203E+013  hours   (9.18E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.12e-006       1.28         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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