ChemSpider 2D Image | 2-Fluoro-N-[(5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]benzamide | C22H22FN5O3S

2-Fluoro-N-[(5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]benzamide

  • Molecular FormulaC22H22FN5O3S
  • Average mass455.505 Da
  • Monoisotopic mass455.142731 Da
  • ChemSpider ID3765608

More details:

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

2-Fluor-N-[(5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]benzamid [German] [ACD/IUPAC Name]
2-Fluoro-N-[(5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]benzamide [ACD/IUPAC Name]
2-Fluoro-N-[(5-{[2-oxo-2-(4-phényl-1-pipérazinyl)éthyl]sulfanyl}-1,3,4-oxadiazol-2-yl)méthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-fluoro-N-[[5-[[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio]-1,3,4-oxadiazol-2-yl]methyl]- [ACD/Index Name]
2-fluoro-N-((5-((2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)benzamide
2-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
851860-73-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.663
    Molar Refractivity: 119.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 7.28
    ACD/KOC (pH 5.5): 144.03
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.30
    ACD/KOC (pH 7.4): 144.39
    Polar Surface Area: 117 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 72.6±5.0 dyne/cm
    Molar Volume: 321.3±5.0 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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-015  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  70.98
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1837.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -18.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0638
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4444  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3106
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4766
 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):  1.56E-010 Pa (1.17E-012 mm Hg)
  Log Koa (Koawin est  ): 20.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+004 
       Octanol/air (Koa) model:  3.47E+007 
   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 = 213.3629 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 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    :  3.487E+004
      Log Koc:  4.543 

 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 = 0.461 (BCF = 2.888)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.231E+017  hours   (9.297E+015 days)
    Half-Life from Model Lake : 2.434E+018  hours   (1.014E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       5.97e-008       1.2          1000       
   Water     37.1            4.32e+003    1000       
   Soil      62.8            8.64e+003    1000       
   Sediment  0.0975          3.89e+004    0          
     Persistence Time: 2.08e+003 hr

    Click to predict properties on the Chemicalize site


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