ChemSpider 2D Image | {4-[(4-Fluorophenyl)sulfonyl]-1-piperazinyl}(3-pyridinyl)methanone | C16H16FN3O3S

{4-[(4-Fluorophenyl)sulfonyl]-1-piperazinyl}(3-pyridinyl)methanone

  • Molecular FormulaC16H16FN3O3S
  • Average mass349.380 Da
  • Monoisotopic mass349.089630 Da
  • ChemSpider ID614121

More details:

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

[4-(4-Fluoro-benzenesulfonyl)-piperazin-1-yl]-pyridin-3-yl-methanone
{4-[(4-Fluorophenyl)sulfonyl]-1-piperazinyl}(3-pyridinyl)methanone [ACD/IUPAC Name]
{4-[(4-Fluorophényl)sulfonyl]-1-pipérazinyl}(3-pyridinyl)méthanone [French] [ACD/IUPAC Name]
{4-[(4-Fluorphenyl)sulfonyl]-1-piperazinyl}(3-pyridinyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-[(4-fluorophenyl)sulfonyl]-1-piperazinyl]-3-pyridinyl- [ACD/Index Name]
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone
{4-[(4-fluorophenyl)sulfonyl]piperazin-1-yl}(pyridin-3-yl)methanone
1-(4-FLUOROBENZENESULFONYL)-4-(PYRIDINE-3-CARBONYL)PIPERAZINE
1-[(4-fluorophenyl)sulfonyl]-4-(3-pyridinylcarbonyl)piperazine
4-[(4-fluorophenyl)sulfonyl]piperazinyl 3-pyridyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03152964 [DBID]
EU-0013493 [DBID]
ZINC00088292 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 540.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.6±32.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 87.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.76
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 2.25
    ACD/KOC (pH 5.5): 61.29
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 2.35
    ACD/KOC (pH 7.4): 64.17
    Polar Surface Area: 79 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 250.3±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-010  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  158.7
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.590E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -13.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1732
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7518  (months      )
   Biowin4 (Primary Survey Model) :   3.5438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0721
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3342
 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):  6.4E-006 Pa (4.8E-008 mm Hg)
  Log Koa (Koawin est  ): 14.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.469 
       Octanol/air (Koa) model:  48.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6478 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.353E+004
      Log Koc:  4.131 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.145E+012  hours   (1.727E+011 days)
    Half-Life from Model Lake : 4.522E+013  hours   (1.884E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.93e-008       5.5          1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0952          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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