ChemSpider 2D Image | (2,4-Dimethyl-phenyl)-(1-methyl-1H-benzoimidazol-2-yl)-diazene | C16H16N4

(2,4-Dimethyl-phenyl)-(1-methyl-1H-benzoimidazol-2-yl)-diazene

  • Molecular FormulaC16H16N4
  • Average mass264.325 Da
  • Monoisotopic mass264.137512 Da
  • ChemSpider ID2127472

  • Double-bond stereo - Double-bond stereo

More details:

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

(2,4-Dimethyl-phenyl)-(1-methyl-1H-benzoimidazol-2-yl)-diazene
1H-Benzimidazole, 2-[(E)-2-(2,4-dimethylphenyl)diazenyl]-1-methyl- [ACD/Index Name]
2-[(E)-(2,4-Dimethylphenyl)diazenyl]-1-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[(E)-(2,4-Dimethylphenyl)diazenyl]-1-methyl-1H-benzimidazole [ACD/IUPAC Name]
2-[(E)-(2,4-Diméthylphényl)diazényl]-1-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
(E)-(2,4-DIMETHYLPHENYL)-(1-METHYLBENZIMIDAZOL-2-YL)DIAZENE
(E)-2-((2,4-dimethylphenyl)diazenyl)-1-methyl-1H-benzo[d]imidazole
39860-02-1 [RN]

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

BAS 00989941 [DBID]
ZINC03876507 [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: 447.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.6±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 81.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2651.33
    ACD/KOC (pH 5.5): 9804.12
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2666.28
    ACD/KOC (pH 7.4): 9859.39
    Polar Surface Area: 43 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 42.2±7.0 dyne/cm
    Molar Volume: 227.0±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-008  (Modified Grain method)
    Subcooled liquid VP: 7.24E-007 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):  0.3948
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.956E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -5.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4892
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1650  (months      )
   Biowin4 (Primary Survey Model) :   3.2765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0207
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6550
 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):  9.65E-005 Pa (7.24E-007 mm Hg)
  Log Koa (Koawin est  ): 10.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0311 
       Octanol/air (Koa) model:  0.0225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.529 
       Mackay model           :  0.713 
       Octanol/air (Koa) model:  0.643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9400 E-12 cm3/molecule-sec
      Half-Life =     0.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5763
      Log Koc:  3.761 

 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: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.661E+004  hours   (1526 days)
    Half-Life from Model Lake : 3.995E+005  hours   (1.665E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.0983          12.9         1000       
   Water     7.36            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  22              1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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