ChemSpider 2D Image | 1-(4-Methylbenzyl)-1H-benzimidazole | C15H14N2

1-(4-Methylbenzyl)-1H-benzimidazole

  • Molecular FormulaC15H14N2
  • Average mass222.285 Da
  • Monoisotopic mass222.115692 Da
  • ChemSpider ID757616

More details:

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

1-(4-Methylbenzyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(4-Methylbenzyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(4-Méthylbenzyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[(4-methylphenyl)methyl]- [ACD/Index Name]
[(4-methylphenyl)methyl]benzimidazole
1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazole
46804-13-1 [RN]
MFCD01051389

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

IFLab1_004416 [DBID]
MLS000533158 [DBID]
SMR000140596 [DBID]
ZINC00432161 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 402.4±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.2±29.6 °C
Index of Refraction: 1.614
Molar Refractivity: 70.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 220.88
ACD/KOC (pH 5.5): 1507.91
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 306.81
ACD/KOC (pH 7.4): 2094.57
Polar Surface Area: 18 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 203.2±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-007  (Modified Grain method)
    Subcooled liquid VP: 7.6E-006 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):  11.94
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.161E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -4.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6964
   Biowin2 (Non-Linear Model)     :   0.6057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6331  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1105
   Biowin6 (MITI Non-Linear Model):   0.0674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4019
 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):  0.00101 Pa (7.6E-006 mm Hg)
  Log Koa (Koawin est  ): 8.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  9.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0966 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.0075 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2715 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.218E+004
      Log Koc:  4.086 

 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 = 2.408 (BCF = 256.1)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1254  hours   (52.25 days)
    Half-Life from Model Lake :  1.38E+004  hours   (575.2 days)

 Removal In Wastewater Treatment:
    Total removal:              31.95  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.58  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.22            5.93         1000       
   Water     16.5            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  4.27            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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