ChemSpider 2D Image | N-[4-(4-Benzyl-1-piperazinyl)phenyl]-2,4-dichlorobenzamide | C24H23Cl2N3O

N-[4-(4-Benzyl-1-piperazinyl)phenyl]-2,4-dichlorobenzamide

  • Molecular FormulaC24H23Cl2N3O
  • Average mass440.365 Da
  • Monoisotopic mass439.121826 Da
  • ChemSpider ID2047592

More details:

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

Benzamide, 2,4-dichloro-N-[4-[4-(phenylmethyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-[4-(4-Benzyl-1-piperazinyl)phenyl]-2,4-dichlorbenzamid [German] [ACD/IUPAC Name]
N-[4-(4-Benzyl-1-piperazinyl)phenyl]-2,4-dichlorobenzamide [ACD/IUPAC Name]
N-[4-(4-Benzyl-1-pipérazinyl)phényl]-2,4-dichlorobenzamide [French] [ACD/IUPAC Name]
303151-02-2 [RN]
MFCD00172731 [MDL number]
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dichlorobenzamide
N-[4-(4-Benzyl-piperazin-1-yl)-phenyl]-2,4-dichloro-benzamide
N-[4-(4-benzylpiperazino)phenyl]-2,4-dichlorobenzenecarboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 539.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 280.2±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 123.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 253.98
    ACD/KOC (pH 5.5): 834.50
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3383.67
    ACD/KOC (pH 7.4): 11117.79
    Polar Surface Area: 36 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 333.8±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-013  (Modified Grain method)
    Subcooled liquid VP: 1.08E-010 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):  0.03731
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051355 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.001E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -13.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1008
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2710  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5160  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5068
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1004
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (Koawin est  ): 19.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  6.93E+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 = 199.8125 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 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    :  5.999E+005
      Log Koc:  5.778 

 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 = 3.504 (BCF = 3188)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.915E+012  hours   (2.048E+011 days)
    Half-Life from Model Lake : 5.361E+013  hours   (2.234E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       4.48e-006       1.28         1000       
   Water     2.05            4.32e+003    1000       
   Soil      71.9            8.64e+003    1000       
   Sediment  26.1            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

    Click to predict properties on the Chemicalize site


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