ChemSpider 2D Image | N-{3-[(4-Phenyl-1-piperazinyl)carbonyl]phenyl}benzamide | C24H23N3O2

N-{3-[(4-Phenyl-1-piperazinyl)carbonyl]phenyl}benzamide

  • Molecular FormulaC24H23N3O2
  • Average mass385.458 Da
  • Monoisotopic mass385.179016 Da
  • ChemSpider ID2958837

More details:

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

Benzamide, N-[3-[(4-phenyl-1-piperazinyl)carbonyl]phenyl]- [ACD/Index Name]
N-{3-[(4-Phenyl-1-piperazinyl)carbonyl]phenyl}benzamid [German] [ACD/IUPAC Name]
N-{3-[(4-Phenyl-1-piperazinyl)carbonyl]phenyl}benzamide [ACD/IUPAC Name]
N-{3-[(4-Phényl-1-pipérazinyl)carbonyl]phényl}benzamide [French] [ACD/IUPAC Name]
600124-38-7 [RN]
MFCD03639084
N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]benzamide
N-[3-(4-Phenyl-piperazine-1-carbonyl)-phenyl]-benzamide
N-{3-[(4-phenylpiperazin-1-yl)carbonyl]phenyl}benzamide
phenyl-N-{3-[(4-phenylpiperazinyl)carbonyl]phenyl}carboxamide

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

ZINC04675824 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 533.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.1±28.7 °C
    Index of Refraction: 1.662
    Molar Refractivity: 114.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 135.24
    ACD/KOC (pH 5.5): 1165.73
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 135.74
    ACD/KOC (pH 7.4): 1170.05
    Polar Surface Area: 53 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 308.6±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-013  (Modified Grain method)
    Subcooled liquid VP: 8.62E-011 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):  7.654
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60108 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.624E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -12.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0353
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0281  (months      )
   Biowin4 (Primary Survey Model) :   3.4242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0722
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7542
 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):  1.15E-008 Pa (8.62E-011 mm Hg)
  Log Koa (Koawin est  ): 16.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  261 
       Octanol/air (Koa) model:  3.25E+003 
   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 = 199.3542 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 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    :  3.175E+004
      Log Koc:  4.502 

 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 = 1.727 (BCF = 53.35)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.404E+011  hours   (1.835E+010 days)
    Half-Life from Model Lake : 4.805E+012  hours   (2.002E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.000235        1.29         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.364           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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