ChemSpider 2D Image | 4-Chloro-N-[1-(4-{2-[(4-fluorophenyl)amino]-2-oxoethyl}-1-piperazinyl)-1-oxo-2-propanyl]benzamide | C22H24ClFN4O3

4-Chloro-N-[1-(4-{2-[(4-fluorophenyl)amino]-2-oxoethyl}-1-piperazinyl)-1-oxo-2-propanyl]benzamide

  • Molecular FormulaC22H24ClFN4O3
  • Average mass446.902 Da
  • Monoisotopic mass446.152100 Da
  • ChemSpider ID10936575

More details:

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

1-Piperazineacetamide, 4-[2-[(4-chlorobenzoyl)amino]-1-oxopropyl]-N-(4-fluorophenyl)- [ACD/Index Name]
4-Chlor-N-[1-(4-{2-[(4-fluorphenyl)amino]-2-oxoethyl}-1-piperazinyl)-1-oxo-2-propanyl]benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-[1-(4-{2-[(4-fluorophenyl)amino]-2-oxoethyl}-1-piperazinyl)-1-oxo-2-propanyl]benzamide [ACD/IUPAC Name]
4-Chloro-N-[1-(4-{2-[(4-fluorophényl)amino]-2-oxoéthyl}-1-pipérazinyl)-1-oxo-2-propanyl]benzamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 698.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 376.1±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.21
ACD/KOC (pH 5.5): 505.70
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.60
ACD/KOC (pH 7.4): 510.47
Polar Surface Area: 82 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 336.1±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-015  (Modified Grain method)
    Subcooled liquid VP: 1.44E-012 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):  99.14
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.846E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -17.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0324
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1806  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1550
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8076
 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):  1.92E-010 Pa (1.44E-012 mm Hg)
  Log Koa (Koawin est  ): 18.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+004 
       Octanol/air (Koa) model:  2.4E+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 = 135.7403 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.946 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    :  1.428E+004
      Log Koc:  4.155 

 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 = 0.379 (BCF = 2.392)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.974E+016  hours   (8.225E+014 days)
    Half-Life from Model Lake : 2.153E+017  hours   (8.973E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  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       5.71e-007       1.89         1000       
   Water     39.8            4.32e+003    1000       
   Soil      60.1            8.64e+003    1000       
   Sediment  0.0987          3.89e+004    0          
     Persistence Time: 1.96e+003 hr

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