ChemSpider 2D Image | 2,4,6-Trimethyl-N-(2-methyl-2-butanyl)benzenesulfonamide | C14H23NO2S

2,4,6-Trimethyl-N-(2-methyl-2-butanyl)benzenesulfonamide

  • Molecular FormulaC14H23NO2S
  • Average mass269.403 Da
  • Monoisotopic mass269.144958 Da
  • ChemSpider ID6768560

More details:

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

2,4,6-Trimethyl-N-(2-methyl-2-butanyl)benzenesulfonamide [ACD/IUPAC Name]
2,4,6-Triméthyl-N-(2-méthyl-2-butanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
2,4,6-Trimethyl-N-(2-methyl-2-butanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, N-(1,1-dimethylpropyl)-2,4,6-trimethyl- [ACD/Index Name]
(1,1-dimethylpropyl)[(2,4,6-trimethylphenyl)sulfonyl]amine
2,4,6-trimethyl-N-(2-methylbutan-2-yl)benzenesulfonamide
885915-08-2 [RN]
MFCD05660932
N-(1,1-dimethylpropyl)-2,4,6-trimethylbenzenesulfonamide
N-(1,1-Dimethyl-propyl)-2,4,6-trimethyl-benzenesulfonamide

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

ZINC07376723 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 377.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 182.0±30.7 °C
    Index of Refraction: 1.510
    Molar Refractivity: 76.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 886.80
    ACD/KOC (pH 5.5): 4483.90
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 886.80
    ACD/KOC (pH 7.4): 4483.85
    Polar Surface Area: 55 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 254.9±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-006  (Modified Grain method)
    Subcooled liquid VP: 4.03E-005 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):  3.682
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.792E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -3.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5994
   Biowin2 (Non-Linear Model)     :   0.3082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1672  (months      )
   Biowin4 (Primary Survey Model) :   3.1000  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1697
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0170
 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):  0.00537 Pa (4.03E-005 mm Hg)
  Log Koa (Koawin est  ): 8.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000558 
       Octanol/air (Koa) model:  3.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0198 
       Mackay model           :  0.0428 
       Octanol/air (Koa) model:  0.00265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4755 E-12 cm3/molecule-sec
      Half-Life =     1.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7941
      Log Koc:  3.900 

 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 = 2.635 (BCF = 431.7)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        250  hours   (10.42 days)
    Half-Life from Model Lake :       2865  hours   (119.4 days)

 Removal In Wastewater Treatment:
    Total removal:              46.97  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.40  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.51            27.1         1000       
   Water     12.1            1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  8.03            1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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