ChemSpider 2D Image | 2-(1H-Benzimidazol-1-yl)-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide | C21H25N3O2

2-(1H-Benzimidazol-1-yl)-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide

  • Molecular FormulaC21H25N3O2
  • Average mass351.442 Da
  • Monoisotopic mass351.194672 Da
  • ChemSpider ID1464057

More details:

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

1H-Benzimidazole-1-acetamide, N-(2,6-diethylphenyl)-N-(methoxymethyl)- [ACD/Index Name]
2-(1H-Benzimidazol-1-yl)-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamid [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-1-yl)-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide [ACD/IUPAC Name]
2-(1H-Benzimidazol-1-yl)-N-(2,6-diéthylphényl)-N-(méthoxyméthyl)acétamide [French] [ACD/IUPAC Name]
2-(1H-1,3-benzodiazol-1-yl)-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
2-(1H-benzo[d]imidazol-1-yl)-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
2-(benzimidazol-1-yl)-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
299934-39-7 [RN]
2-benzimidazolyl-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
MFCD01942324

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

EU-0039387 [DBID]
IFLab1_003835 [DBID]
ZINC02276134 [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: 545.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 283.9±32.9 °C
    Index of Refraction: 1.582
    Molar Refractivity: 104.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 379.86
    ACD/KOC (pH 5.5): 2421.23
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 392.40
    ACD/KOC (pH 7.4): 2501.18
    Polar Surface Area: 47 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 41.1±7.0 dyne/cm
    Molar Volume: 312.5±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  1.155
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.846E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -9.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5524
   Biowin2 (Non-Linear Model)     :   0.1728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2099  (months      )
   Biowin4 (Primary Survey Model) :   3.3993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1509
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1828
 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):  3.72E-007 Pa (2.79E-009 mm Hg)
  Log Koa (Koawin est  ): 13.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06 
       Octanol/air (Koa) model:  20.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.5218 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2684
      Log Koc:  3.429 

 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 = 2.655 (BCF = 451.6)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.631E+008  hours   (6.795E+006 days)
    Half-Life from Model Lake : 1.779E+009  hours   (7.413E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.0121          3.15         1000       
   Water     8.61            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  6.13            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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