ChemSpider 2D Image | 4-(4-Fluorophenyl)-N,N-diphenyl-1-piperazinecarboxamide | C23H22FN3O

4-(4-Fluorophenyl)-N,N-diphenyl-1-piperazinecarboxamide

  • Molecular FormulaC23H22FN3O
  • Average mass375.439 Da
  • Monoisotopic mass375.174683 Da
  • ChemSpider ID997580

More details:

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

1-Piperazinecarboxamide, 4-(4-fluorophenyl)-N,N-diphenyl- [ACD/Index Name]
4-(4-Fluorophenyl)-N,N-diphenyl-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(4-Fluorophényl)-N,N-diphényl-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(4-Fluorophenyl)-N,N-diphenylpiperazine-1-carboxamide
4-(4-Fluorphenyl)-N,N-diphenyl-1-piperazincarboxamid [German] [ACD/IUPAC Name]
[4-(4-fluorophenyl)piperazinyl]-N,N-dibenzamide
526190-67-0 [RN]

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

ZINC00938397 [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: 527.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.7±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 865.15
ACD/KOC (pH 5.5): 4393.29
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 873.36
ACD/KOC (pH 7.4): 4435.00
Polar Surface Area: 27 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 300.7±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-010  (Modified Grain method)
    Subcooled liquid VP: 6.25E-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):  0.441
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.491E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -9.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1903
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7518  (months      )
   Biowin4 (Primary Survey Model) :   3.0413  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2783
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6185
 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):  8.33E-006 Pa (6.25E-008 mm Hg)
  Log Koa (Koawin est  ): 14.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.36 
       Octanol/air (Koa) model:  72.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0889 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.281E+005
      Log Koc:  5.723 

 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 = 2.900 (BCF = 794.6)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.858E+008  hours   (1.191E+007 days)
    Half-Life from Model Lake : 3.117E+009  hours   (1.299E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.00034         2.42         1000       
   Water     7.25            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

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