ChemSpider 2D Image | N-Ethyl-2-[2-(4-morpholinylmethyl)-1H-benzimidazol-1-yl]-N-phenylacetamide | C22H26N4O2

N-Ethyl-2-[2-(4-morpholinylmethyl)-1H-benzimidazol-1-yl]-N-phenylacetamide

  • Molecular FormulaC22H26N4O2
  • Average mass378.467 Da
  • Monoisotopic mass378.205566 Da
  • ChemSpider ID12256740

More details:

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

1H-Benzimidazole-1-acetamide, N-ethyl-2-(4-morpholinylmethyl)-N-phenyl- [ACD/Index Name]
N-Ethyl-2-[2-(4-morpholinylmethyl)-1H-benzimidazol-1-yl]-N-phenylacetamid [German] [ACD/IUPAC Name]
N-Ethyl-2-[2-(4-morpholinylmethyl)-1H-benzimidazol-1-yl]-N-phenylacetamide [ACD/IUPAC Name]
N-Éthyl-2-[2-(4-morpholinylméthyl)-1H-benzimidazol-1-yl]-N-phénylacétamide [French] [ACD/IUPAC Name]
915911-37-4 [RN]
N-ethyl-2-(2-(morpholinomethyl)-1H-benzo[d]imidazol-1-yl)-N-phenylacetamide
N-Ethyl-2-(2-morpholin-4-ylmethyl-benzoimidazol-1-yl)-N-phenyl-acetamide
N-ethyl-2-[2-(morpholin-4-ylmethyl)-1H-benzimidazol-1-yl]-N-phenylacetamide
N-ethyl-2-[2-(morpholin-4-ylmethyl)benzimidazolyl]-N-phenylacetamide
N-ethyl-2-{2-[(morpholin-4-yl)methyl]-1H-1,3-benzodiazol-1-yl}-N-phenylacetamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 564.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.9±28.7 °C
Index of Refraction: 1.627
Molar Refractivity: 110.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 47.22
ACD/KOC (pH 5.5): 462.24
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.86
ACD/KOC (pH 7.4): 840.49
Polar Surface Area: 51 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 48.3±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-012  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  81.79
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2515.5 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 :   6.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.428E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -14.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3530
   Biowin2 (Non-Linear Model)     :   0.0285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0671  (months      )
   Biowin4 (Primary Survey Model) :   3.2143  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1741
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2196
 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):  4.29E-008 Pa (3.22E-010 mm Hg)
  Log Koa (Koawin est  ): 16.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.9 
       Octanol/air (Koa) model:  8.99E+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 = 256.0735 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 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    :  4213
      Log Koc:  3.625 

 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 = 0.838 (BCF = 6.89)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.705E+013  hours   (7.105E+011 days)
    Half-Life from Model Lake :  1.86E+014  hours   (7.751E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       2.22e-006       1            1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.89e+003 hr

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