ChemSpider 2D Image | 2,4,6-Triisopropyl-N-[(3E)-4,5,5-trimethyl-3-hexen-1-yl]benzenesulfonamide | C24H41NO2S

2,4,6-Triisopropyl-N-[(3E)-4,5,5-trimethyl-3-hexen-1-yl]benzenesulfonamide

  • Molecular FormulaC24H41NO2S
  • Average mass407.653 Da
  • Monoisotopic mass407.285797 Da
  • ChemSpider ID8724791

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4,6-Triisopropyl-N-[(3E)-4,5,5-trimethyl-3-hexen-1-yl]benzenesulfonamide [ACD/IUPAC Name]
2,4,6-Triisopropyl-N-[(3E)-4,5,5-triméthyl-3-hexén-1-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
2,4,6-Triisopropyl-N-[(3E)-4,5,5-trimethyl-3-hexen-1-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 2,4,6-tris(1-methylethyl)-N-[(3E)-4,5,5-trimethyl-3-hexen-1-yl]- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 476.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.9±31.5 °C
Index of Refraction: 1.499
Molar Refractivity: 122.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.57
ACD/LogD (pH 5.5): 7.44
ACD/BCF (pH 5.5): 266958.69
ACD/KOC (pH 5.5): 266577.34
ACD/LogD (pH 7.4): 7.44
ACD/BCF (pH 7.4): 266941.41
ACD/KOC (pH 7.4): 266560.06
Polar Surface Area: 55 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 415.8±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) =  8.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.85E-007 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):  7.404e-005
       log Kow used: 8.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00060879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.804E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.86  (KowWin est)
  Log Kaw used:  -2.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5335
   Biowin2 (Non-Linear Model)     :   0.0589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8616  (months      )
   Biowin4 (Primary Survey Model) :   2.9006  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3367
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7504
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 11.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.0637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.7611 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.195E+006
      Log Koc:  6.341 

 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 = 2.258 (BCF = 180.9)
       log Kow used: 8.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.37  hours
    Half-Life from Model Lake :      380.6  hours   (15.86 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0134          1.42         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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