ChemSpider 2D Image | N-{3-[(4-Benzoyl-1-piperazinyl)sulfonyl]-2,6-dimethylphenyl}methanesulfonamide | C20H25N3O5S2

N-{3-[(4-Benzoyl-1-piperazinyl)sulfonyl]-2,6-dimethylphenyl}methanesulfonamide

  • Molecular FormulaC20H25N3O5S2
  • Average mass451.560 Da
  • Monoisotopic mass451.123566 Da
  • ChemSpider ID2200373

More details:

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

Methanesulfonamide, N-[3-[(4-benzoyl-1-piperazinyl)sulfonyl]-2,6-dimethylphenyl]- [ACD/Index Name]
N-{3-[(4-Benzoyl-1-piperazinyl)sulfonyl]-2,6-dimethylphenyl}methanesulfonamide [ACD/IUPAC Name]
N-{3-[(4-Benzoyl-1-pipérazinyl)sulfonyl]-2,6-diméthylphényl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-{3-[(4-Benzoyl-1-piperazinyl)sulfonyl]-2,6-dimethylphenyl}methansulfonamid [German] [ACD/IUPAC Name]
N-{3-[(4-Benzoylpiperazin-1-yl)sulfonyl]-2,6-dimethylphenyl}methanesulfonamide
4-({2,4-dimethyl-3-[(methylsulfonyl)amino]phenyl}sulfonyl)piperazinyl phenyl ketone
442644-54-4 [RN]
N-(2,6-dimethyl-3-{[4-(phenylcarbonyl)piperazin-1-yl]sulfonyl}phenyl)methanesulfonamide
N-[3-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethylphenyl]methanesulfonamide
N-[3-(4-Benzoyl-piperazine-1-sulfonyl)-2,6-dimethyl-phenyl]-methanesulfonamide
More...

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

EU-0019612 [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: 637.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.5±34.3 °C
    Index of Refraction: 1.628
    Molar Refractivity: 115.6±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.02
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 7.69
    ACD/KOC (pH 5.5): 149.82
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.31
    ACD/KOC (pH 7.4): 122.90
    Polar Surface Area: 121 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 325.9±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-014  (Modified Grain method)
    Subcooled liquid VP: 1.51E-011 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):  61.22
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.834E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -14.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9802
   Biowin2 (Non-Linear Model)     :   0.9039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0194  (months      )
   Biowin4 (Primary Survey Model) :   3.2695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2849
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4848
 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):  2.01E-009 Pa (1.51E-011 mm Hg)
  Log Koa (Koawin est  ): 16.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+003 
       Octanol/air (Koa) model:  5.37E+003 
   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 =  62.6037 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.050 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    :  6247
      Log Koc:  3.796 

 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 = 0.541 (BCF = 3.476)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.734E+013  hours   (1.139E+012 days)
    Half-Life from Model Lake : 2.983E+014  hours   (1.243E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       4.45e-005       4.1          1000       
   Water     32.1            1.44e+003    1000       
   Soil      67.8            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement