ChemSpider 2D Image | 2,3,5,6-Tetramethyl-N-[4-(1-piperidinylcarbonyl)phenyl]benzenesulfonamide | C22H28N2O3S

2,3,5,6-Tetramethyl-N-[4-(1-piperidinylcarbonyl)phenyl]benzenesulfonamide

  • Molecular FormulaC22H28N2O3S
  • Average mass400.534 Da
  • Monoisotopic mass400.182068 Da
  • ChemSpider ID853225

More details:

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

2,3,5,6-Tetramethyl-N-[4-(1-piperidinylcarbonyl)phenyl]benzenesulfonamide [ACD/IUPAC Name]
2,3,5,6-Tétraméthyl-N-[4-(1-pipéridinylcarbonyl)phényl]benzènesulfonamide [French] [ACD/IUPAC Name]
2,3,5,6-Tetramethyl-N-[4-(1-piperidinylcarbonyl)phenyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 2,3,5,6-tetramethyl-N-[4-(1-piperidinylcarbonyl)phenyl]- [ACD/Index Name]
2,3,5,6-tetramethyl-N-(4-(piperidine-1-carbonyl)phenyl)benzenesulfonamide
2,3,5,6-tetramethyl-N-[4-(piperidine-1-carbonyl)phenyl]benzene-1-sulfonamide
2,3,5,6-tetramethyl-N-[4-(piperidine-1-carbonyl)phenyl]benzenesulfonamide
690245-10-4 [RN]
AC1LK3S9
AGN-PC-0JYYM8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-750/42210554 [DBID]
ZINC00631041 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 601.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 317.7±34.3 °C
    Index of Refraction: 1.598
    Molar Refractivity: 112.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1292.15
    ACD/KOC (pH 5.5): 5866.70
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1096.49
    ACD/KOC (pH 7.4): 4978.38
    Polar Surface Area: 75 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 328.8±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  0.1919
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.618E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -10.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9857
   Biowin2 (Non-Linear Model)     :   0.9106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9604  (months      )
   Biowin4 (Primary Survey Model) :   3.2012  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0473
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2961
 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):  1.56E-007 Pa (1.17E-009 mm Hg)
  Log Koa (Koawin est  ): 15.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.2 
       Octanol/air (Koa) model:  708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3594 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.774 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    :  3.299E+004
      Log Koc:  4.518 

 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 = 3.087 (BCF = 1221)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.66E+009  hours   (6.915E+007 days)
    Half-Life from Model Lake : 1.811E+010  hours   (7.544E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.00322         3.55         1000       
   Water     6.58            1.44e+003    1000       
   Soil      76.6            2.88e+003    1000       
   Sediment  16.9            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

    Click to predict properties on the Chemicalize site


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