ChemSpider 2D Image | 2,3,4,5,6-Pentamethyl-N-(4-phenyl-2-butanyl)benzenesulfonamide | C21H29NO2S

2,3,4,5,6-Pentamethyl-N-(4-phenyl-2-butanyl)benzenesulfonamide

  • Molecular FormulaC21H29NO2S
  • Average mass359.526 Da
  • Monoisotopic mass359.191895 Da
  • ChemSpider ID2957219

More details:






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

2,3,4,5,6-Pentamethyl-N-(4-phenyl-2-butanyl)benzenesulfonamide [ACD/IUPAC Name]
2,3,4,5,6-Pentaméthyl-N-(4-phényl-2-butanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
2,3,4,5,6-Pentamethyl-N-(4-phenyl-2-butanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 2,3,4,5,6-pentamethyl-N-(1-methyl-3-phenylpropyl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 519.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.8±32.9 °C
Index of Refraction: 1.549
Molar Refractivity: 105.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10438.20
ACD/KOC (pH 5.5): 26189.18
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10438.04
ACD/KOC (pH 7.4): 26188.77
Polar Surface Area: 55 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 332.0±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.0107
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.887E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -4.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0325
   Biowin2 (Non-Linear Model)     :   0.9595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9776  (months      )
   Biowin4 (Primary Survey Model) :   2.9227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1656
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6230
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 11.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5914 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.2E+005
      Log Koc:  5.792 

 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 = 4.444 (BCF = 2.779e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3870  hours   (161.3 days)
    Half-Life from Model Lake : 4.238E+004  hours   (1766 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.0472          6.17         1000       
   Water     1.7             1.44e+003    1000       
   Soil      34.3            2.88e+003    1000       
   Sediment  63.9            1.3e+004     0          
     Persistence Time: 4.71e+003 hr




                    

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