ChemSpider 2D Image | N-Benzoyl-4-(3-chlorophenyl)-1-piperazinecarboxamide | C18H18ClN3O2

N-Benzoyl-4-(3-chlorophenyl)-1-piperazinecarboxamide

  • Molecular FormulaC18H18ClN3O2
  • Average mass343.807 Da
  • Monoisotopic mass343.108765 Da
  • ChemSpider ID611119

More details:






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

1-Piperazinecarboxamide, N-benzoyl-4-(3-chlorophenyl)- [ACD/Index Name]
N-Benzoyl-4-(3-chlorophenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-Benzoyl-4-(3-chlorophényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N-Benzoyl-4-(3-chlorphenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
[4-(3-chlorophenyl)piperazinyl]-N-(phenylcarbonyl)carboxamide
534560-49-1 [RN]
AC1LDTJ3
AGN-PC-0JV541
Benzoic acid, 4-(aminomethyl)- (9CI)
CHEMBL1547768
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/42709472 [DBID]
MLS000100058 [DBID]
SMR000081767 [DBID]
ZINC00081850 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.619
    Molar Refractivity: 92.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.92
    ACD/KOC (pH 5.5): 877.87
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.05
    ACD/KOC (pH 7.4): 879.15
    Polar Surface Area: 53 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 264.2±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) =  3.93
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  571.39  (Adapted Stein & Brown method)
        Melting Pt (deg C):  245.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.64E-012  (Modified Grain method)
        Subcooled liquid VP: 4.09E-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):  2.955
           log Kow used: 3.93 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.38189 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.19E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.511E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.93  (KowWin est)
      Log Kaw used:  -11.673  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.603
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3243
       Biowin2 (Non-Linear Model)     :   0.0132
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0000  (months      )
       Biowin4 (Primary Survey Model) :   2.9032  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2365
       Biowin6 (MITI Non-Linear Model):   0.0016
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7618
     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):  5.45E-008 Pa (4.09E-010 mm Hg)
      Log Koa (Koawin est  ): 15.603
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  55 
           Octanol/air (Koa) model:  984 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 137.6614 E-12 cm3/molecule-sec
          Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.932 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    :  2581
          Log Koc:  3.412 
    
     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 = 2.328 (BCF = 213)
           log Kow used: 3.93 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.092E+010  hours   (8.716E+008 days)
        Half-Life from Model Lake : 2.282E+011  hours   (9.508E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              26.97  percent
        Total biodegradation:        0.30  percent
        Total sludge adsorption:    26.68  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       0.000855        1.86         1000       
       Water     8.66            1.44e+003    1000       
       Soil      89.2            2.88e+003    1000       
       Sediment  2.19            1.3e+004     0          
         Persistence Time: 2.88e+003 hr
    
    
    
    
                        

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