ChemSpider 2D Image | N-{2-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-N-ethyl-4-fluorobenzenesulfonamide | C21H25ClFN3O3S

N-{2-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-N-ethyl-4-fluorobenzenesulfonamide

  • Molecular FormulaC21H25ClFN3O3S
  • Average mass453.958 Da
  • Monoisotopic mass453.128906 Da
  • ChemSpider ID2259380

More details:

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

Benzenesulfonamide, N-[2-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-2-oxoethyl]-N-ethyl-4-fluoro- [ACD/Index Name]
N-{2-[4-(5-Chlor-2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-N-ethyl-4-fluorbenzolsulfonamid [German] [ACD/IUPAC Name]
N-{2-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-N-ethyl-4-fluorobenzenesulfonamide [ACD/IUPAC Name]
N-{2-[4-(5-Chloro-2-méthylphényl)-1-pipérazinyl]-2-oxoéthyl}-N-éthyl-4-fluorobenzènesulfonamide [French] [ACD/IUPAC Name]
838883-25-3 [RN]
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-fluorobenzenesulfonamide
N-{2-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-N-ethyl-4-fluorobenzenesulfonamide (non-preferred name)
N-{2-[4-(5-CHLORO-2-METHYLPHENYL)PIPERAZIN-1-YL]-2-OXOETHYL}-N-ETHYL-4-FLUOROBENZENE-1-SULFONAMIDE
N-{2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-N-ethyl-4-fluorobenzenesulfonamide
N-{2-[4-(5-Chloro-2-methyl-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-N-ethyl-4-fluoro-benzenesulfonamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 624.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 331.3±34.3 °C
    Index of Refraction: 1.596
    Molar Refractivity: 116.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 801.20
    ACD/KOC (pH 5.5): 4169.22
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 801.48
    ACD/KOC (pH 7.4): 4170.67
    Polar Surface Area: 69 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 342.9±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-012  (Modified Grain method)
    Subcooled liquid VP: 7.44E-010 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):  2.015
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -11.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4014
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1986  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8898  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2959
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7563
 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):  9.92E-008 Pa (7.44E-010 mm Hg)
  Log Koa (Koawin est  ): 15.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.2 
       Octanol/air (Koa) model:  501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.1952 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.682 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    :  8.906E+004
      Log Koc:  4.950 

 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 = 1.864 (BCF = 73.13)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.873E+010  hours   (2.03E+009 days)
    Half-Life from Model Lake : 5.316E+011  hours   (2.215E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       9.16e-005       1.36         1000       
   Water     5.3             4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.359           3.89e+004    0          
     Persistence Time: 7.26e+003 hr

    Click to predict properties on the Chemicalize site


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