ChemSpider 2D Image | 4-(1H-Imidazol-1-ylmethyl)-N-(4-methyl-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}phenyl)benzamide | C27H23N7O

4-(1H-Imidazol-1-ylmethyl)-N-(4-methyl-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}phenyl)benzamide

  • Molecular FormulaC27H23N7O
  • Average mass461.518 Da
  • Monoisotopic mass461.196411 Da
  • ChemSpider ID9353781

More details:

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

4-(1H-Imidazol-1-ylmethyl)-N-(4-methyl-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}phenyl)benzamid [German] [ACD/IUPAC Name]
4-(1H-Imidazol-1-ylmethyl)-N-(4-methyl-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}phenyl)benzamide [ACD/IUPAC Name]
4-(1H-Imidazol-1-ylméthyl)-N-(4-méthyl-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}phényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(1H-imidazol-1-ylmethyl)-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]- [ACD/Index Name]
4-[(1H-imidazol-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
809279-56-9 [RN]

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: 1.688
Molar Refractivity: 137.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 14.82
ACD/KOC (pH 5.5): 110.98
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 187.87
ACD/KOC (pH 7.4): 1407.17
Polar Surface Area: 98 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 359.6±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-018  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.4876
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.692E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -17.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4043
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7011  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1916  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6082
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2745
 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):  1.55E-012 Pa (1.16E-014 mm Hg)
  Log Koa (Koawin est  ): 21.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+006 
       Octanol/air (Koa) model:  9.84E+008 
   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 = 201.0700 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 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    :  6.728E+005
      Log Koc:  5.828 

 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 = 2.377 (BCF = 238)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.062E+016  hours   (8.592E+014 days)
    Half-Life from Model Lake : 2.249E+017  hours   (9.373E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       2.12e-005       1.28         1000       
   Water     4.05            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.74            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

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