ChemSpider 2D Image | N-{1-Ethyl-2-[(4-ethyl-1-piperazinyl)methyl]-1H-benzimidazol-5-yl}-3-methylbutanamide | C21H33N5O

N-{1-Ethyl-2-[(4-ethyl-1-piperazinyl)methyl]-1H-benzimidazol-5-yl}-3-methylbutanamide

  • Molecular FormulaC21H33N5O
  • Average mass371.520 Da
  • Monoisotopic mass371.268524 Da
  • ChemSpider ID20314760

More details:

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

Butanamide, N-[1-ethyl-2-[(4-ethyl-1-piperazinyl)methyl]-1H-benzimidazol-5-yl]-3-methyl- [ACD/Index Name]
N-{1-Ethyl-2-[(4-ethyl-1-piperazinyl)methyl]-1H-benzimidazol-5-yl}-3-methylbutanamid [German] [ACD/IUPAC Name]
N-{1-Ethyl-2-[(4-ethyl-1-piperazinyl)methyl]-1H-benzimidazol-5-yl}-3-methylbutanamide [ACD/IUPAC Name]
N-{1-Éthyl-2-[(4-éthyl-1-pipérazinyl)méthyl]-1H-benzimidazol-5-yl}-3-méthylbutanamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.6±27.3 °C
Index of Refraction: 1.601
Molar Refractivity: 109.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.03
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 30.54
ACD/KOC (pH 7.4): 296.18
Polar Surface Area: 53 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 320.6±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-013  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  54.63
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2402.6 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 :   5.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.971E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -15.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3703
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8143  (months      )
   Biowin4 (Primary Survey Model) :   2.9411  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2891
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0613
 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):  2.96E-008 Pa (2.22E-010 mm Hg)
  Log Koa (Koawin est  ): 17.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  101 
       Octanol/air (Koa) model:  1.82E+005 
   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 = 316.4620 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.335 Min
   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    :  1.027E+005
      Log Koc:  5.011 

 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 = 1.035 (BCF = 10.83)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.923E+014  hours   (8.011E+012 days)
    Half-Life from Model Lake : 2.097E+015  hours   (8.739E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       2.53e-007       0.811        1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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