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Search term: MF = 'C_{24}H_{34}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | N-{4-[(3,5-Dimethyl-1-piperidinyl)sulfonyl]phenyl}-2,3,4,5,6-pentamethylbenzenesulfonamide | C24H34N2O4S2

N-{4-[(3,5-Dimethyl-1-piperidinyl)sulfonyl]phenyl}-2,3,4,5,6-pentamethylbenzenesulfonamide

  • Molecular FormulaC24H34N2O4S2
  • Average mass478.668 Da
  • Monoisotopic mass478.195984 Da
  • ChemSpider ID12806403

More details:

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

Benzenesulfonamide, N-[4-[(3,5-dimethyl-1-piperidinyl)sulfonyl]phenyl]-2,3,4,5,6-pentamethyl- [ACD/Index Name]
N-{4-[(3,5-Dimethyl-1-piperidinyl)sulfonyl]phenyl}-2,3,4,5,6-pentamethylbenzenesulfonamide [ACD/IUPAC Name]
N-{4-[(3,5-Diméthyl-1-pipéridinyl)sulfonyl]phényl}-2,3,4,5,6-pentaméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-{4-[(3,5-Dimethyl-1-piperidinyl)sulfonyl]phenyl}-2,3,4,5,6-pentamethylbenzolsulfonamid [German] [ACD/IUPAC Name]
MFCD06757752
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
N-[4-(3,5-Dimethyl-piperidine-1-sulfonyl)-phenyl]-2,3,4,5,6-pentamethyl-benzenesulfonamide
N-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]phenyl}-2,3,4,5,6-pentamethylbenzenesulfonamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 632.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.2±34.3 °C
    Index of Refraction: 1.572
    Molar Refractivity: 130.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.70
    ACD/LogD (pH 5.5): 5.58
    ACD/BCF (pH 5.5): 10199.05
    ACD/KOC (pH 5.5): 25721.09
    ACD/LogD (pH 7.4): 5.43
    ACD/BCF (pH 7.4): 7306.44
    ACD/KOC (pH 7.4): 18426.18
    Polar Surface Area: 100 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 395.3±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-014  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  0.002181
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00064011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.544E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -7.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7930
   Biowin2 (Non-Linear Model)     :   0.2885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7671  (months      )
   Biowin4 (Primary Survey Model) :   2.8145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3868
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8448
 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):  4.97E-009 Pa (3.73E-011 mm Hg)
  Log Koa (Koawin est  ): 14.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  603 
       Octanol/air (Koa) model:  95.5 
   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 =  49.9313 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.571 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    :  4.382E+005
      Log Koc:  5.642 

 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 = 4.397 (BCF = 2.493e+004)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.889E+006  hours   (2.037E+005 days)
    Half-Life from Model Lake : 5.334E+007  hours   (2.222E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.0409          5.14         1000       
   Water     1.76            1.44e+003    1000       
   Soil      34.4            2.88e+003    1000       
   Sediment  63.8            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

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