ChemSpider 2D Image | 3-Methyl-N-{1-methyl-2-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-5-yl}butanamide | C19H28N4O2

3-Methyl-N-{1-methyl-2-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-5-yl}butanamide

  • Molecular FormulaC19H28N4O2
  • Average mass344.451 Da
  • Monoisotopic mass344.221222 Da
  • ChemSpider ID4083189

More details:

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

3-Methyl-N-{1-methyl-2-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-5-yl}butanamid [German] [ACD/IUPAC Name]
3-Methyl-N-{1-methyl-2-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-5-yl}butanamide [ACD/IUPAC Name]
3-Méthyl-N-{1-méthyl-2-[2-(4-morpholinyl)éthyl]-1H-benzimidazol-5-yl}butanamide [French] [ACD/IUPAC Name]
Butanamide, 3-methyl-N-[1-methyl-2-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-5-yl]- [ACD/Index Name]
3-Methyl-N-[1-methyl-2-(2-morpholin-4-yl-ethyl)-1H-benzoimidazol-5-yl]-butyramide
3-methyl-N-[1-methyl-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]butanamide
3-methyl-N-{1-methyl-2-[2-(morpholin-4-yl)ethyl]-1H-benzimidazol-5-yl}butanamide
900295-52-5 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 586.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.7±27.3 °C
    Index of Refraction: 1.605
    Molar Refractivity: 98.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 1.09
    ACD/KOC (pH 5.5): 14.78
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 22.11
    ACD/KOC (pH 7.4): 299.50
    Polar Surface Area: 59 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 43.9±7.0 dyne/cm
    Molar Volume: 285.0±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-012  (Modified Grain method)
    Subcooled liquid VP: 8.26E-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):  198.1
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.854E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -14.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2958
   Biowin2 (Non-Linear Model)     :   0.0138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0454  (months      )
   Biowin4 (Primary Survey Model) :   3.1899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1721
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3046
 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):  1.1E-007 Pa (8.26E-010 mm Hg)
  Log Koa (Koawin est  ): 16.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.2 
       Octanol/air (Koa) model:  3.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.8727 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.915 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4019
      Log Koc:  3.604 

 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 = 0.678 (BCF = 4.768)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+013  hours   (4.354E+011 days)
    Half-Life from Model Lake :  1.14E+014  hours   (4.749E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       1.43e-006       0.93         1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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