ChemSpider 2D Image | 4-[4-(4-Fluorophenyl)-1-piperazinyl]-4-oxo-N-(2-pyridinylmethyl)butanamide | C20H23FN4O2

4-[4-(4-Fluorophenyl)-1-piperazinyl]-4-oxo-N-(2-pyridinylmethyl)butanamide

  • Molecular FormulaC20H23FN4O2
  • Average mass370.421 Da
  • Monoisotopic mass370.180511 Da
  • ChemSpider ID3178233

More details:

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

1-Piperazinebutanamide, 4-(4-fluorophenyl)-γ-oxo-N-(2-pyridinylmethyl)- [ACD/Index Name]
4-[4-(4-Fluorophenyl)-1-piperazinyl]-4-oxo-N-(2-pyridinylmethyl)butanamide [ACD/IUPAC Name]
4-[4-(4-Fluorophényl)-1-pipérazinyl]-4-oxo-N-(2-pyridinylméthyl)butanamide [French] [ACD/IUPAC Name]
4-[4-(4-Fluorphenyl)-1-piperazinyl]-4-oxo-N-(2-pyridinylmethyl)butanamid [German] [ACD/IUPAC Name]
4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-N-(pyridin-2-ylmethyl)butanamide
4-[4-(4-FLUOROPHENYL)PIPERAZIN-1-YL]-4-OXO-N-[(PYRIDIN-2-YL)METHYL]BUTANAMIDE
4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-4-oxo-N-pyridin-2-ylmethyl-butyramide
755002-93-8 [RN]

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

ZINC04676676 [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: 653.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.9±31.5 °C
    Index of Refraction: 1.582
    Molar Refractivity: 99.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.36
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 3.81
    ACD/KOC (pH 5.5): 89.17
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 4.02
    ACD/KOC (pH 7.4): 94.22
    Polar Surface Area: 66 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 297.6±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-009 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):  1.54e+004
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4262e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.301E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -15.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1783
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3962  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0498
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9323
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 16.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  1.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9686 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.767E+004
      Log Koc:  4.576 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.544E+014  hours   (1.476E+013 days)
    Half-Life from Model Lake : 3.866E+015  hours   (1.611E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.63e-008       2.31         1000       
   Water     48.3            4.32e+003    1000       
   Soil      51.6            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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