ChemSpider 2D Image | 4-({[4-(4-Fluorophenyl)-1-piperazinyl]acetyl}amino)benzamide | C19H21FN4O2

4-({[4-(4-Fluorophenyl)-1-piperazinyl]acetyl}amino)benzamide

  • Molecular FormulaC19H21FN4O2
  • Average mass356.394 Da
  • Monoisotopic mass356.164856 Da
  • ChemSpider ID4266862

More details:






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

1-Piperazineacetamide, N-[4-(aminocarbonyl)phenyl]-4-(4-fluorophenyl)- [ACD/Index Name]
4-({[4-(4-Fluorophenyl)-1-piperazinyl]acetyl}amino)benzamide [ACD/IUPAC Name]
4-({[4-(4-Fluorphenyl)-1-piperazinyl]acetyl}amino)benzamid [German] [ACD/IUPAC Name]
4-({2-[4-(4-Fluorophényl)-1-pipérazinyl]acétyl}amino)benzamide [French] [ACD/IUPAC Name]
4-({[4-(4-fluorophenyl)piperazin-1-yl]acetyl}amino)benzamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 617.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.5±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 30.75
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.50
ACD/KOC (pH 7.4): 131.23
Polar Surface Area: 79 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 274.2±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-013  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  384.6
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7647.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.962E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -14.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2223
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3866  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1819  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0531
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6669
 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):  3.08E-008 Pa (2.31E-010 mm Hg)
  Log Koa (Koawin est  ): 16.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.4 
       Octanol/air (Koa) model:  4.46E+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 = 178.0370 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 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    :  7327
      Log Koc:  3.865 

 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 = 0.353 (BCF = 2.257)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.498E+013  hours   (1.457E+012 days)
    Half-Life from Model Lake : 3.816E+014  hours   (1.59E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.45e-006       1.44         1000       
   Water     40.5            4.32e+003    1000       
   Soil      59.4            8.64e+003    1000       
   Sediment  0.099           3.89e+004    0          
     Persistence Time: 1.93e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement