ChemSpider 2D Image | N-{1-Methyl-2-[2-(4-phenyl-1-piperazinyl)ethyl]-1H-benzimidazol-5-yl}pentanamide | C25H33N5O

N-{1-Methyl-2-[2-(4-phenyl-1-piperazinyl)ethyl]-1H-benzimidazol-5-yl}pentanamide

  • Molecular FormulaC25H33N5O
  • Average mass419.562 Da
  • Monoisotopic mass419.268524 Da
  • ChemSpider ID4070113

More details:

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

N-{1-Methyl-2-[2-(4-phenyl-1-piperazinyl)ethyl]-1H-benzimidazol-5-yl}pentanamid [German] [ACD/IUPAC Name]
N-{1-Methyl-2-[2-(4-phenyl-1-piperazinyl)ethyl]-1H-benzimidazol-5-yl}pentanamide [ACD/IUPAC Name]
N-{1-Méthyl-2-[2-(4-phényl-1-pipérazinyl)éthyl]-1H-benzimidazol-5-yl}pentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-[1-methyl-2-[2-(4-phenyl-1-piperazinyl)ethyl]-1H-benzimidazol-5-yl]- [ACD/Index Name]
896594-32-4 [RN]
N-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]pentanamide
N-{1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazol-5-yl}pentanamide
Pentanoic acid {1-methyl-2-[2-(4-phenyl-piperazin-1-yl)-ethyl]-1H-benzoimidazol-5-yl}-amide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 668.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±3.0 kJ/mol
    Flash Point: 358.2±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 126.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 21.49
    ACD/KOC (pH 5.5): 127.38
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 426.28
    ACD/KOC (pH 7.4): 2526.54
    Polar Surface Area: 53 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 358.0±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-015  (Modified Grain method)
    Subcooled liquid VP: 3.68E-012 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):  0.9471
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3066 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-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.043E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -15.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6386
   Biowin2 (Non-Linear Model)     :   0.3813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9537  (months      )
   Biowin4 (Primary Survey Model) :   3.0773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2917
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4015
 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):  4.91E-010 Pa (3.68E-012 mm Hg)
  Log Koa (Koawin est  ): 19.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E+003 
       Octanol/air (Koa) model:  5.38E+006 
   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 = 388.2406 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.836 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    :  3.14E+005
      Log Koc:  5.497 

 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 = 2.355 (BCF = 226.3)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+014  hours   (4.805E+012 days)
    Half-Life from Model Lake : 1.258E+015  hours   (5.242E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       2.38e-005       0.661        1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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