ChemSpider 2D Image | 5,6-Dimethyl-1-(4-methylbenzyl)-1H-benzimidazole | C17H18N2

5,6-Dimethyl-1-(4-methylbenzyl)-1H-benzimidazole

  • Molecular FormulaC17H18N2
  • Average mass250.338 Da
  • Monoisotopic mass250.147003 Da
  • ChemSpider ID834831

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

1H-Benzimidazole, 5,6-dimethyl-1-[(4-methylphenyl)methyl]- [ACD/Index Name]
5,6-Dimethyl-1-(4-methylbenzyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
5,6-Dimethyl-1-(4-methylbenzyl)-1H-benzimidazole [ACD/IUPAC Name]
5,6-Diméthyl-1-(4-méthylbenzyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
MFCD04217361 [MDL number]
141211-39-4 [RN]
5,6-dimethyl-1-(4-methylbenzyl)-1H-benzo[d]imidazole
5,6-Dimethyl-1-(4-methyl-benzyl)-1H-benzoimidazole
5,6-dimethyl-1-[(4-methylphenyl)methyl]-1,3-benzodiazole
5,6-dimethyl-1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00572555 [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: 435.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.1±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 79.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1023.65
    ACD/KOC (pH 5.5): 3822.28
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2528.16
    ACD/KOC (pH 7.4): 9440.10
    Polar Surface Area: 18 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 37.4±7.0 dyne/cm
    Molar Volume: 233.6±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) =  5.13
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  424.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  159.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.55E-008  (Modified Grain method)
        Subcooled liquid VP: 2.06E-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):  0.9764
           log Kow used: 5.13 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.40658 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.49E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.885E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.13  (KowWin est)
      Log Kaw used:  -4.460  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.590
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7924
       Biowin2 (Non-Linear Model)     :   0.7659
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4214  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2810  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0936
       Biowin6 (MITI Non-Linear Model):   0.0446
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9546
     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):  0.000275 Pa (2.06E-006 mm Hg)
      Log Koa (Koawin est  ): 9.590
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0109 
           Octanol/air (Koa) model:  0.000955 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.283 
           Mackay model           :  0.466 
           Octanol/air (Koa) model:  0.071 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 122.7515 E-12 cm3/molecule-sec
          Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.046 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.375 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.263E+004
          Log Koc:  4.514 
    
     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 = 3.251 (BCF = 1784)
           log Kow used: 5.13 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1093  hours   (45.53 days)
        Half-Life from Model Lake : 1.205E+004  hours   (502.2 days)
    
     Removal In Wastewater Treatment:
        Total removal:              81.42  percent
        Total biodegradation:        0.70  percent
        Total sludge adsorption:    80.72  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0616          2.09         1000       
       Water     10.4            900          1000       
       Soil      58.1            1.8e+003     1000       
       Sediment  31.5            8.1e+003     0          
         Persistence Time: 1.54e+003 hr
    
    
    
    
                        

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