ChemSpider 2D Image | 4-Chloro-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide | C18H20ClN3O

4-Chloro-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide

  • Molecular FormulaC18H20ClN3O
  • Average mass329.824 Da
  • Monoisotopic mass329.129486 Da
  • ChemSpider ID831936

More details:






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

4-Chlor-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide [ACD/IUPAC Name]
4-Chloro-N-[4-(4-méthyl-1-pipérazinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-[4-(4-methyl-1-piperazinyl)phenyl]- [ACD/Index Name]
303150-63-2 [RN]
4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
4-Chloro-N-[4-(4-methyl-piperazin-1-yl)-phenyl]-benzamide
4-chloro-N-[4-(4-methylpiperazino)phenyl]benzenecarboxamide
MFCD00172720 [MDL number]

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

BAS 06858342 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 426.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 211.5±28.7 °C
    Index of Refraction: 1.634
    Molar Refractivity: 94.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.90
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 29.54
    ACD/KOC (pH 7.4): 300.07
    Polar Surface Area: 36 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 263.6±3.0 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) =  3.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  490.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  208.33  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.31E-010  (Modified Grain method)
        Subcooled liquid VP: 4.67E-008 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):  18.19
           log Kow used: 3.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  51.519 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.18E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.267E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.11  (KowWin est)
      Log Kaw used:  -12.767  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.877
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2077
       Biowin2 (Non-Linear Model)     :   0.0043
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6999  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8360  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1609
       Biowin6 (MITI Non-Linear Model):   0.0023
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.6068
     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):  6.23E-006 Pa (4.67E-008 mm Hg)
      Log Koa (Koawin est  ): 15.877
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.482 
           Octanol/air (Koa) model:  1.85E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.946 
           Mackay model           :  0.975 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 187.9168 E-12 cm3/molecule-sec
          Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.683 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8610
          Log Koc:  3.935 
    
     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 = 1.692 (BCF = 49.23)
           log Kow used: 3.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.544E+011  hours   (1.06E+010 days)
        Half-Life from Model Lake : 2.775E+012  hours   (1.156E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.74  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.61  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       2.27e-007       1.37         1000       
       Water     6.2             4.32e+003    1000       
       Soil      93.6            8.64e+003    1000       
       Sediment  0.232           3.89e+004    0          
         Persistence Time: 6.8e+003 hr
    
    
    
    
                        

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