ChemSpider 2D Image | N-{2-[1-(2,3,5,6-Tetramethylbenzyl)-1H-benzimidazol-2-yl]ethyl}acetamide | C22H27N3O

N-{2-[1-(2,3,5,6-Tetramethylbenzyl)-1H-benzimidazol-2-yl]ethyl}acetamide

  • Molecular FormulaC22H27N3O
  • Average mass349.469 Da
  • Monoisotopic mass349.215424 Da
  • ChemSpider ID3942048

More details:

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

Acetamide, N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-{2-[1-(2,3,5,6-Tetramethylbenzyl)-1H-benzimidazol-2-yl]ethyl}acetamid [German] [ACD/IUPAC Name]
N-{2-[1-(2,3,5,6-Tetramethylbenzyl)-1H-benzimidazol-2-yl]ethyl}acetamide [ACD/IUPAC Name]
N-{2-[1-(2,3,5,6-Tétraméthylbenzyl)-1H-benzimidazol-2-yl]éthyl}acétamide [French] [ACD/IUPAC Name]
877293-38-4 [RN]
MFCD07414118
N-(2-(1-(2,3,5,6-tetramethylbenzyl)-1H-benzo[d]imidazol-2-yl)ethyl)acetamide
N-(2-{1-[(2,3,5,6-tetramethylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}ethyl)acetamide
N-(2-{1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl}ethyl)acetamide
N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 617.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.2±31.5 °C
    Index of Refraction: 1.592
    Molar Refractivity: 106.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1669.41
    ACD/KOC (pH 5.5): 6293.32
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2476.21
    ACD/KOC (pH 7.4): 9334.80
    Polar Surface Area: 47 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 38.2±7.0 dyne/cm
    Molar Volume: 314.3±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-013  (Modified Grain method)
    Subcooled liquid VP: 2.59E-010 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):  0.2313
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.865E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -10.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0647
   Biowin2 (Non-Linear Model)     :   0.9740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9984  (months      )
   Biowin4 (Primary Survey Model) :   3.2063  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0556
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8787
 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):  3.45E-008 Pa (2.59E-010 mm Hg)
  Log Koa (Koawin est  ): 15.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.9 
       Octanol/air (Koa) model:  2.04E+003 
   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 = 152.0139 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 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    :  2.021E+005
      Log Koc:  5.306 

 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 = 3.295 (BCF = 1973)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.395E+009  hours   (9.979E+007 days)
    Half-Life from Model Lake : 2.613E+010  hours   (1.089E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.00724         1.69         1000       
   Water     5.87            1.44e+003    1000       
   Soil      67.2            2.88e+003    1000       
   Sediment  26.9            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

    Click to predict properties on the Chemicalize site


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