ChemSpider 2D Image | N-(2-{2-[4-(4-Fluorophenyl)-1-piperazinyl]ethyl}-1-methyl-1H-benzimidazol-5-yl)-2-methylbenzamide | C28H30FN5O

N-(2-{2-[4-(4-Fluorophenyl)-1-piperazinyl]ethyl}-1-methyl-1H-benzimidazol-5-yl)-2-methylbenzamide

  • Molecular FormulaC28H30FN5O
  • Average mass471.569 Da
  • Monoisotopic mass471.243439 Da
  • ChemSpider ID4075637

More details:

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

Benzamide, N-[2-[2-[4-(4-fluorophenyl)-1-piperazinyl]ethyl]-1-methyl-1H-benzimidazol-5-yl]-2-methyl- [ACD/Index Name]
N-(2-{2-[4-(4-Fluorophenyl)-1-piperazinyl]ethyl}-1-methyl-1H-benzimidazol-5-yl)-2-methylbenzamide [ACD/IUPAC Name]
N-(2-{2-[4-(4-Fluorophényl)-1-pipérazinyl]éthyl}-1-méthyl-1H-benzimidazol-5-yl)-2-méthylbenzamide [French] [ACD/IUPAC Name]
N-(2-{2-[4-(4-Fluorphenyl)-1-piperazinyl]ethyl}-1-methyl-1H-benzimidazol-5-yl)-2-methylbenzamid [German] [ACD/IUPAC Name]
899402-55-2 [RN]
N-(2-{2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl}-1-methyl-1H-benzimidazol-5-yl)-2-methylbenzamide
N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-2-methylbenzamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 622.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 330.5±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 137.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 70.20
    ACD/KOC (pH 5.5): 302.56
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1316.15
    ACD/KOC (pH 7.4): 5672.32
    Polar Surface Area: 53 Å2
    Polarizability: 54.4±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 380.5±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-016  (Modified Grain method)
    Subcooled liquid VP: 2.11E-013 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):  0.07973
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.097314 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 :   1.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.237E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -16.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3780
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0366  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6732  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5116
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9584
 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):  2.81E-011 Pa (2.11E-013 mm Hg)
  Log Koa (Koawin est  ): 21.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+005 
       Octanol/air (Koa) model:  3.67E+008 
   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 = 289.2714 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.622 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    :  1.219E+006
      Log Koc:  6.086 

 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 = 3.028 (BCF = 1067)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.125E+015  hours   (4.688E+013 days)
    Half-Life from Model Lake : 1.227E+016  hours   (5.114E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       1.65e-005       0.888        1000       
   Water     3.16            4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  10.7            3.89e+004    0          
     Persistence Time: 9.1e+003 hr

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