ChemSpider 2D Image | 2-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]-1-propyl-1H-benzimidazole | C18H18N6

2-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]-1-propyl-1H-benzimidazole

  • Molecular FormulaC18H18N6
  • Average mass318.376 Da
  • Monoisotopic mass318.159302 Da
  • ChemSpider ID7901337

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Benzimidazole-2-carboxaldehyde, 1-propyl-, 2-(1H-benzimidazol-2-yl)hydrazone [ACD/Index Name]
2-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]-1-propyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]-1-propyl-1H-benzimidazole [ACD/IUPAC Name]
2-[(E)-(1H-Benzimidazol-2-ylhydrazono)méthyl]-1-propyl-1H-benzimidazole [French] [ACD/IUPAC Name]
(E)-2-((2-(1H-benzo[d]imidazol-2-yl)hydrazono)methyl)-1-propyl-1H-benzo[d]imidazole
2-{(E)-[2-(1H-benzimidazol-2-yl)hydrazinylidene]methyl}-1-propyl-1H-benzimidazole
612049-32-8 [RN]
MFCD03130046
n-(1h-benzoimidazol-2-yl)-n-(1-propyl-1h-benzoimidazol-2-ylmethylene)-hydrazine
N-(1H-Benzoimidazol-2-yl)-N'-(1-propyl-1H-benzoimidazol-2-ylmethylene)-hydrazine
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 569.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.1±25.4 °C
    Index of Refraction: 1.709
    Molar Refractivity: 94.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 30.28
    ACD/KOC (pH 5.5): 184.79
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 386.49
    ACD/KOC (pH 7.4): 2358.86
    Polar Surface Area: 71 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 241.8±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-014  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  1.34
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.939E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -11.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5960
   Biowin2 (Non-Linear Model)     :   0.1806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0798
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0781
 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):  5.24E-009 Pa (3.93E-011 mm Hg)
  Log Koa (Koawin est  ): 14.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  573 
       Octanol/air (Koa) model:  136 
   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 = 204.4049 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 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    :  9.84E+004
      Log Koc:  4.993 

 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 = 1.774 (BCF = 59.44)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.459E+010  hours   (6.079E+008 days)
    Half-Life from Model Lake : 1.592E+011  hours   (6.632E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.0156          1.26         1000       
   Water     14              900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.514           8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement