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Search term: MF = 'C_{27}H_{22}N_{6}O'
ChemSpider 2D Image | N-[3-({4-[4-(1H-Imidazol-1-yl)phenyl]-2-pyrimidinyl}amino)phenyl]-4-methylbenzamide | C27H22N6O

N-[3-({4-[4-(1H-Imidazol-1-yl)phenyl]-2-pyrimidinyl}amino)phenyl]-4-methylbenzamide

  • Molecular FormulaC27H22N6O
  • Average mass446.503 Da
  • Monoisotopic mass446.185516 Da
  • ChemSpider ID9678042

More details:

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

Benzamide, N-[3-[[4-[4-(1H-imidazol-1-yl)phenyl]-2-pyrimidinyl]amino]phenyl]-4-methyl- [ACD/Index Name]
N-[3-({4-[4-(1H-Imidazol-1-yl)phenyl]-2-pyrimidinyl}amino)phenyl]-4-methylbenzamid [German] [ACD/IUPAC Name]
N-[3-({4-[4-(1H-Imidazol-1-yl)phenyl]-2-pyrimidinyl}amino)phenyl]-4-methylbenzamide [ACD/IUPAC Name]
N-[3-({4-[4-(1H-Imidazol-1-yl)phényl]-2-pyrimidinyl}amino)phényl]-4-méthylbenzamide [French] [ACD/IUPAC Name]
881675-05-4 [RN]
benzamide,n-[3-[[4-[4-(1h-imidazol-1-yl)phenyl]-2-pyrimidinyl]amino]phenyl]-4-methyl-
N-[3-({4-[4-(1H-IMIDAZOL-1-YL)PHENYL]PYRIMIDIN-2-YL}AMINO)PHENYL]-4-METHYLBENZAMIDE
N-[3-({4-[4-(IMIDAZOL-1-YL)PHENYL]PYRIMIDIN-2-YL}AMINO)PHENYL]-4-METHYLBENZAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.680
Molar Refractivity: 134.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2881.89
ACD/KOC (pH 5.5): 9883.73
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3466.34
ACD/KOC (pH 7.4): 11888.15
Polar Surface Area: 85 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 355.0±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-018  (Modified Grain method)
    Subcooled liquid VP: 2.15E-014 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):  0.09418
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.089E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -17.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5660
   Biowin2 (Non-Linear Model)     :   0.1223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9484  (months      )
   Biowin4 (Primary Survey Model) :   3.2320  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4661
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0037
 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):  2.87E-012 Pa (2.15E-014 mm Hg)
  Log Koa (Koawin est  ): 22.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+006 
       Octanol/air (Koa) model:  5.32E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.648E+005
      Log Koc:  5.562 

 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 = 3.106 (BCF = 1277)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+016  hours   (5.244E+014 days)
    Half-Life from Model Lake : 1.373E+017  hours   (5.721E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       4.2e-005        1.28         1000       
   Water     6.39            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

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