ChemSpider 2D Image | 2-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]-1-benzyl-1H-benzimidazole | C22H18N6

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

  • Molecular FormulaC22H18N6
  • Average mass366.418 Da
  • Monoisotopic mass366.159302 Da
  • ChemSpider ID7841653

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Benzimidazole-2-carboxaldehyde, 1-(phenylmethyl)-, 2-(1H-benzimidazol-2-yl)hydrazone [ACD/Index Name]
2-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]-1-benzyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]-1-benzyl-1H-benzimidazole [ACD/IUPAC Name]
2-[(E)-(1H-Benzimidazol-2-ylhydrazono)méthyl]-1-benzyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1-benzyl-1H-benzimidazole-2-carbaldehyde 1H-benzimidazol-2-ylhydrazone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 647.8±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 345.6±29.6 °C
Index of Refraction: 1.724
Molar Refractivity: 110.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 155.95
ACD/KOC (pH 5.5): 591.29
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2046.93
ACD/KOC (pH 7.4): 7760.98
Polar Surface Area: 71 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 278.4±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-015  (Modified Grain method)
    Subcooled liquid VP: 9.68E-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):  0.1655
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.972E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -12.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7012
   Biowin2 (Non-Linear Model)     :   0.4024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4114  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3366
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1606
 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):  1.29E-010 Pa (9.68E-013 mm Hg)
  Log Koa (Koawin est  ): 16.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+004 
       Octanol/air (Koa) model:  1.6E+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 = 207.7191 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 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    :  1.164E+006
      Log Koc:  6.066 

 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 = 2.333 (BCF = 215.2)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.417E+011  hours   (1.424E+010 days)
    Half-Life from Model Lake : 3.728E+012  hours   (1.553E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0241          1.24         1000       
   Water     13.8            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  2.83            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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