ChemSpider 2D Image | 1-(2,3,5,6-Tetramethylbenzyl)-1H-benzimidazole | C18H20N2

1-(2,3,5,6-Tetramethylbenzyl)-1H-benzimidazole

  • Molecular FormulaC18H20N2
  • Average mass264.365 Da
  • Monoisotopic mass264.162659 Da
  • ChemSpider ID725229

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

1-(2,3,5,6-Tetramethylbenzyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2,3,5,6-Tetramethylbenzyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(2,3,5,6-Tétraméthylbenzyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[(2,3,5,6-tetramethylphenyl)methyl]- [ACD/Index Name]
[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole
1-(2,3,5,6-tetramethylbenzyl)-1H-benzo[d]imidazole
1-(2,3,5,6-Tetramethyl-benzyl)-1H-benzoimidazole
1-[(2,3,5,6-tetramethylphenyl)methyl]-1H-1,3-benzodiazole
1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole
615279-12-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3269/0139044 [DBID]
AF-399/42100407 [DBID]
ChemDiv3_011556 [DBID]
ZINC00352864 [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: 448.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 225.1±31.5 °C
    Index of Refraction: 1.591
    Molar Refractivity: 84.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3438.10
    ACD/KOC (pH 5.5): 10873.39
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4602.10
    ACD/KOC (pH 7.4): 14554.67
    Polar Surface Area: 18 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 35.8±7.0 dyne/cm
    Molar Volume: 248.9±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.2778
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.257E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -4.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8404
   Biowin2 (Non-Linear Model)     :   0.8268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0851
   Biowin6 (MITI Non-Linear Model):   0.0362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2309
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 10.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.00307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0984 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.621E+004
      Log Koc:  4.750 

 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 = 3.673 (BCF = 4707)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1019  hours   (42.45 days)
    Half-Life from Model Lake : 1.125E+004  hours   (468.7 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.0597          2.95         1000       
   Water     5.79            900          1000       
   Soil      42.7            1.8e+003     1000       
   Sediment  51.4            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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