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

2-Methyl-N-(1-methyl-2-{2-[4-(4-methylphenyl)-1-piperazinyl]ethyl}-1H-benzimidazol-5-yl)propanamide

  • Molecular FormulaC25H33N5O
  • Average mass419.562 Da
  • Monoisotopic mass419.268524 Da
  • ChemSpider ID4071050

More details:

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

2-Methyl-N-(1-methyl-2-{2-[4-(4-methylphenyl)-1-piperazinyl]ethyl}-1H-benzimidazol-5-yl)propanamid [German] [ACD/IUPAC Name]
2-Methyl-N-(1-methyl-2-{2-[4-(4-methylphenyl)-1-piperazinyl]ethyl}-1H-benzimidazol-5-yl)propanamide [ACD/IUPAC Name]
2-Méthyl-N-(1-méthyl-2-{2-[4-(4-méthylphényl)-1-pipérazinyl]éthyl}-1H-benzimidazol-5-yl)propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-methyl-N-[1-methyl-2-[2-[4-(4-methylphenyl)-1-piperazinyl]ethyl]-1H-benzimidazol-5-yl]- [ACD/Index Name]
2-methyl-N-(1-methyl-2-{2-[4-(4-methylphenyl)piperazin-1-yl]ethyl}-1H-benzimidazol-5-yl)propanamide
2-methyl-N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]propanamide
896814-34-9 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 676.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 363.1±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 125.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 13.19
    ACD/KOC (pH 5.5): 74.29
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 455.31
    ACD/KOC (pH 7.4): 2565.26
    Polar Surface Area: 53 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 356.3±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-015  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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):  0.9799
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9708 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 :   8.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.947E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -15.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4568
   Biowin2 (Non-Linear Model)     :   0.0279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5585  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7348  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4570
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9017
 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):  7.52E-010 Pa (5.64E-012 mm Hg)
  Log Koa (Koawin est  ): 19.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99E+003 
       Octanol/air (Koa) model:  6.21E+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 = 417.3347 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.453 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    :  2.359E+005
      Log Koc:  5.373 

 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 = 2.341 (BCF = 219.5)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+014  hours   (5.797E+012 days)
    Half-Life from Model Lake : 1.518E+015  hours   (6.324E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       4.57e-006       0.615        1000       
   Water     4.1             4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.54            3.89e+004    0          
     Persistence Time: 8.07e+003 hr

    Click to predict properties on the Chemicalize site


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