ChemSpider 2D Image | N-{2-[(4-Acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-2-chlorobenzamide | C22H24ClN5O2

N-{2-[(4-Acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-2-chlorobenzamide

  • Molecular FormulaC22H24ClN5O2
  • Average mass425.911 Da
  • Monoisotopic mass425.161865 Da
  • ChemSpider ID1241413

More details:






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

Benzamide, N-[2-[(4-acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl]-2-chloro- [ACD/Index Name]
N-{2-[(4-Acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-2-chlorbenzamid [German] [ACD/IUPAC Name]
N-{2-[(4-Acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-2-chlorobenzamide [ACD/IUPAC Name]
N-{2-[(4-Acétyl-1-pipérazinyl)méthyl]-1-méthyl-1H-benzimidazol-5-yl}-2-chlorobenzamide [French] [ACD/IUPAC Name]
697244-62-5 [RN]
N-[2-(4-Acetyl-piperazin-1-ylmethyl)-1-methyl-1H-benzoimidazol-5-yl]-2-chloro-benzamide
N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-2-chlorobenzamide
N-{2-[(4-acetylpiperazin-1-yl)methyl]-1-methyl-1H-benzimidazol-5-yl}-2-chlorobenzamide
N-{2-[(4-acetylpiperazinyl)methyl]-1-methylbenzimidazol-5-yl}(2-chlorophenyl)carboxamide

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

A3649/0154851 [DBID]
BAS 09859539 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 595.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.6±30.1 °C
    Index of Refraction: 1.666
    Molar Refractivity: 117.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 16.21
    ACD/KOC (pH 5.5): 201.61
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 36.77
    ACD/KOC (pH 7.4): 457.23
    Polar Surface Area: 70 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 316.4±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) =  1.59
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  674.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  294.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.09E-016  (Modified Grain method)
        Subcooled liquid VP: 8E-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):  92.3
           log Kow used: 1.59 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  328.36 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 :   4.88E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.912E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.59  (KowWin est)
      Log Kaw used:  -16.700  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.290
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5774
       Biowin2 (Non-Linear Model)     :   0.1307
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6881  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.1908  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2988
       Biowin6 (MITI Non-Linear Model):   0.0006
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.0913
     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):  1.07E-010 Pa (8E-013 mm Hg)
      Log Koa (Koawin est  ): 18.290
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.81E+004 
           Octanol/air (Koa) model:  4.79E+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 = 236.2857 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.543 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    :  4.93E+004
          Log Koc:  4.693 
    
     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 = 0.526 (BCF = 3.355)
           log Kow used: 1.59 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.476E+015  hours   (1.032E+014 days)
        Half-Life from Model Lake : 2.701E+016  hours   (1.125E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.00  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.91  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       7.39e-006       1.09         1000       
       Water     35              4.32e+003    1000       
       Soil      64.9            8.64e+003    1000       
       Sediment  0.0967          3.89e+004    0          
         Persistence Time: 2.18e+003 hr
    
    
    
    
                        

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