ChemSpider 2D Image | 6,6'-Methylenebis(2-methyl-1H-benzimidazole) | C17H16N4

6,6'-Methylenebis(2-methyl-1H-benzimidazole)

  • Molecular FormulaC17H16N4
  • Average mass276.336 Da
  • Monoisotopic mass276.137512 Da
  • ChemSpider ID1161923

More details:






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

1H-Benzimidazole, 6,6'-methylenebis[2-methyl- [ACD/Index Name]
6,6'-Methylenbis(2-methyl-1H-benzimidazol) [German] [ACD/IUPAC Name]
6,6'-Methylenebis(2-methyl-1H-benzimidazole) [ACD/IUPAC Name]
6,6'-Méthylènebis(2-méthyl-1H-benzimidazole) [French] [ACD/IUPAC Name]
1158-07-2 [RN]
2-methyl-5-[(2-methyl-1H-benzimidazol-6-yl)methyl]-1H-benzimidazole
2-methyl-6-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1H-benzimidazole

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

BAS 00431903 [DBID]
MLS000526913 [DBID]
SMR000117387 [DBID]
ZINC03153440 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 627.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 296.4±18.9 °C
Index of Refraction: 1.742
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.35
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 74.60
ACD/KOC (pH 7.4): 697.22
Polar Surface Area: 57 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 212.7±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-011  (Modified Grain method)
    Subcooled liquid VP: 8.18E-009 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):  1.114
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.069E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -9.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7800
   Biowin2 (Non-Linear Model)     :   0.6934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3639  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0334
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6018
 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):  1.09E-006 Pa (8.18E-009 mm Hg)
  Log Koa (Koawin est  ): 13.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75 
       Octanol/air (Koa) model:  8.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2060 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.262E+004
      Log Koc:  4.101 

 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 = 2.067 (BCF = 116.6)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.591E+008  hours   (1.496E+007 days)
    Half-Life from Model Lake : 3.918E+009  hours   (1.632E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00301         1.28         1000       
   Water     11.8            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.06            8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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