ChemSpider 2D Image | N-[4-(4,5-Diphenyl-1H-imidazol-2-yl)phenyl]acetamide | C23H19N3O

N-[4-(4,5-Diphenyl-1H-imidazol-2-yl)phenyl]acetamide

  • Molecular FormulaC23H19N3O
  • Average mass353.417 Da
  • Monoisotopic mass353.152802 Da
  • ChemSpider ID939021

More details:

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

Acetamide, N-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]- [ACD/Index Name]
N-[4-(4,5-Diphenyl-1H-imidazol-2-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(4,5-Diphenyl-1H-imidazol-2-yl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(4,5-Diphényl-1H-imidazol-2-yl)phényl]acétamide [French] [ACD/IUPAC Name]
5496-28-6 [RN]
acetamide,n-[4-(4,5-diphenyl-1h-imidazol-2-yl)phenyl]-
MFCD00361431 [MDL number]
N-[4-(4,5-Diphenyl-1H-imidazol-2-yl)-phenyl]-acetamide
N-[4-(4,5-diphenylimidazol-2-yl)phenyl]acetamide

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

BAS 00427972 [DBID]
BIM-0029039.P001 [DBID]
CBMicro_028834 [DBID]
ZINC00826709 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 632.0±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.0±28.2 °C
    Index of Refraction: 1.658
    Molar Refractivity: 106.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 1812.93
    ACD/KOC (pH 5.5): 6018.80
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3840.50
    ACD/KOC (pH 7.4): 12750.23
    Polar Surface Area: 58 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 289.9±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-016  (Modified Grain method)
    Subcooled liquid VP: 6.91E-013 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):  0.9222
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.414E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -13.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0456
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0972
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7110
 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):  9.21E-011 Pa (6.91E-013 mm Hg)
  Log Koa (Koawin est  ): 17.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E+004 
       Octanol/air (Koa) model:  8.87E+004 
   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 =  51.7470 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.480 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    :  1.232E+005
      Log Koc:  5.091 

 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 = 2.732 (BCF = 539.7)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.645E+011  hours   (2.352E+010 days)
    Half-Life from Model Lake : 6.158E+012  hours   (2.566E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.03            4.96         1000       
   Water     11              900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  7.5             8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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