ChemSpider 2D Image | 1-[4-(4-Fluoro-benzenesulfonyl)-piperazin-1-yl]-2-p-tolyloxy-ethanone | C19H21FN2O4S

1-[4-(4-Fluoro-benzenesulfonyl)-piperazin-1-yl]-2-p-tolyloxy-ethanone

  • Molecular FormulaC19H21FN2O4S
  • Average mass392.444 Da
  • Monoisotopic mass392.120605 Da
  • ChemSpider ID977003

More details:

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

1-[4-(4-Fluoro-benzenesulfonyl)-piperazin-1-yl]-2-p-tolyloxy-ethanone
1-{4-[(4-Fluorophenyl)sulfonyl]-1-piperazinyl}-2-(4-methylphenoxy)ethanone [ACD/IUPAC Name]
1-{4-[(4-Fluorophényl)sulfonyl]-1-pipérazinyl}-2-(4-méthylphénoxy)éthanone [French] [ACD/IUPAC Name]
1-{4-[(4-Fluorphenyl)sulfonyl]-1-piperazinyl}-2-(4-methylphenoxy)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[4-[(4-fluorophenyl)sulfonyl]-1-piperazinyl]-2-(4-methylphenoxy)- [ACD/Index Name]
1-[(4-fluorophenyl)sulfonyl]-4-[(4-methylphenoxy)acetyl]piperazine
1-[4-(4-FLUOROBENZENESULFONYL)PIPERAZIN-1-YL]-2-(4-METHYLPHENOXY)ETHAN-1-ONE
1-[4-(4-FLUOROBENZENESULFONYL)PIPERAZIN-1-YL]-2-(4-METHYLPHENOXY)ETHANONE
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
1-{4-[(4-fluorophenyl)sulfonyl]piperazin-1-yl}-2-(4-methylphenoxy)ethanone
More...

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

BAS 03152968 [DBID]
ZINC00899945 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 584.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.1±32.9 °C
    Index of Refraction: 1.594
    Molar Refractivity: 100.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 58.01
    ACD/KOC (pH 5.5): 636.70
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 58.01
    ACD/KOC (pH 7.4): 636.70
    Polar Surface Area: 75 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 296.0±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-011  (Modified Grain method)
    Subcooled liquid VP: 8.43E-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):  55.12
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.164E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -11.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1475
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7378  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1194
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1431
 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):  1.12E-006 Pa (8.43E-009 mm Hg)
  Log Koa (Koawin est  ): 13.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67 
       Octanol/air (Koa) model:  22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0805 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.066E+004
      Log Koc:  4.609 

 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 = 0.915 (BCF = 8.227)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.372E+010  hours   (1.405E+009 days)
    Half-Life from Model Lake : 3.678E+011  hours   (1.533E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       2.21e-005       3.33         1000       
   Water     20.7            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  0.0956          3.89e+004    0          
     Persistence Time: 3.29e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement