ChemSpider 2D Image | N-Cyclohexyl-4-[2-(4-ethyl-1-piperazinyl)-2-oxoethoxy]benzenesulfonamide | C20H31N3O4S

N-Cyclohexyl-4-[2-(4-ethyl-1-piperazinyl)-2-oxoethoxy]benzenesulfonamide

  • Molecular FormulaC20H31N3O4S
  • Average mass409.543 Da
  • Monoisotopic mass409.203522 Da
  • ChemSpider ID3746794

More details:

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

Benzenesulfonamide, N-cyclohexyl-4-[2-(4-ethyl-1-piperazinyl)-2-oxoethoxy]- [ACD/Index Name]
N-Cyclohexyl-4-[2-(4-ethyl-1-piperazinyl)-2-oxoethoxy]benzenesulfonamide [ACD/IUPAC Name]
N-Cyclohexyl-4-[2-(4-éthyl-1-pipérazinyl)-2-oxoéthoxy]benzènesulfonamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-4-[2-(4-ethyl-1-piperazinyl)-2-oxoethoxy]benzolsulfonamid [German] [ACD/IUPAC Name]
758688-81-2 [RN]
N-CYCLOHEXYL-4-[2-(4-ETHYLPIPERAZIN-1-YL)-2-OXOETHOXY]BENZENE-1-SULFONAMIDE
N-cyclohexyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide
N-Cyclohexyl-4-[2-(4-ethyl-piperazin-1-yl)-2-oxo-ethoxy]-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: 595.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.9±32.9 °C
    Index of Refraction: 1.591
    Molar Refractivity: 109.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 4.44
    ACD/KOC (pH 5.5): 52.25
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 40.52
    ACD/KOC (pH 7.4): 477.29
    Polar Surface Area: 87 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 56.1±5.0 dyne/cm
    Molar Volume: 324.4±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-012  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  58.3
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2270.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.984E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -14.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.4775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9270  (months      )
   Biowin4 (Primary Survey Model) :   3.2514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0529
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0786
 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):  2.35E-007 Pa (1.76E-009 mm Hg)
  Log Koa (Koawin est  ): 16.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.8 
       Octanol/air (Koa) model:  2.69E+003 
   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 = 163.8734 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9800
      Log Koc:  3.991 

 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 = 0.798 (BCF = 6.277)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.954E+012  hours   (2.481E+011 days)
    Half-Life from Model Lake : 6.495E+013  hours   (2.706E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       1.16e-006       1.57         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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