ChemSpider 2D Image | (4,5-Diphenyl-1H-imidazol-2-yl)-(4-methoxy-phenyl)-diazene | C22H18N4O

(4,5-Diphenyl-1H-imidazol-2-yl)-(4-methoxy-phenyl)-diazene

  • Molecular FormulaC22H18N4O
  • Average mass354.405 Da
  • Monoisotopic mass354.148071 Da
  • ChemSpider ID10854409

  • Double-bond stereo - Double-bond stereo

More details:

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

(4,5-Diphenyl-1H-imidazol-2-yl)-(4-methoxy-phenyl)-diazene
1H-Imidazole, 2-[(E)-2-(4-methoxyphenyl)diazenyl]-4,5-diphenyl- [ACD/Index Name]
2-[(E)-(4-Methoxyphenyl)diazenyl]-4,5-diphenyl-1H-imidazol [German] [ACD/IUPAC Name]
2-[(E)-(4-Methoxyphenyl)diazenyl]-4,5-diphenyl-1H-imidazole [ACD/IUPAC Name]
2-[(E)-(4-Méthoxyphényl)diazényl]-4,5-diphényl-1H-imidazole [French] [ACD/IUPAC Name]
(E)-2-((4-methoxyphenyl)diazenyl)-4,5-diphenyl-1H-imidazole
1H-IMIDAZOLE, 2-[(4-METHOXYPHENYL)AZO]-4,5-DIPHENYL-
51124-76-6 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 556.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.4±30.7 °C
    Index of Refraction: 1.641
    Molar Refractivity: 107.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3159.13
    ACD/KOC (pH 5.5): 11065.79
    ACD/LogD (pH 7.4): 4.92
    ACD/BCF (pH 7.4): 3223.28
    ACD/KOC (pH 7.4): 11290.49
    Polar Surface Area: 63 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 297.0±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-013  (Modified Grain method)
    Subcooled liquid VP: 8.81E-011 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):  0.02469
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0095839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.760E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -9.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7251
   Biowin2 (Non-Linear Model)     :   0.0122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1015  (months      )
   Biowin4 (Primary Survey Model) :   3.3705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0774
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0349
 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):  1.17E-008 Pa (8.81E-011 mm Hg)
  Log Koa (Koawin est  ): 15.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  255 
       Octanol/air (Koa) model:  1.04E+003 
   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 =  52.1259 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.462 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    :  1.191E+005
      Log Koc:  5.076 

 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 = 1.000 (BCF = 10)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.079E+008  hours   (1.283E+007 days)
    Half-Life from Model Lake : 3.359E+009  hours   (1.399E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.0394          4.92         1000       
   Water     3.51            1.44e+003    1000       
   Soil      46              2.88e+003    1000       
   Sediment  50.5            1.3e+004     0          
     Persistence Time: 3.86e+003 hr

    Click to predict properties on the Chemicalize site


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