ChemSpider 2D Image | N-tert-Butyl-2,3,5,6-tetramethylbenzenesulfonamide | C14H23NO2S

N-tert-Butyl-2,3,5,6-tetramethylbenzenesulfonamide

  • Molecular FormulaC14H23NO2S
  • Average mass269.403 Da
  • Monoisotopic mass269.144958 Da
  • ChemSpider ID4964437

More details:

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

2,3,5,6-Tetramethyl-N-(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
2,3,5,6-Tétraméthyl-N-(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
2,3,5,6-Tetramethyl-N-(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, N-(1,1-dimethylethyl)-2,3,5,6-tetramethyl- [ACD/Index Name]
N-tert-Butyl-2,3,5,6-tetramethylbenzenesulfonamide
886125-06-0 [RN]
AC1O5QUG
AGN-PC-0LTT6K
AKOS002288452
MCULE-6028210322
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/43371528 [DBID]
ZINC06729968 [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: 398.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 194.6±30.7 °C
    Index of Refraction: 1.511
    Molar Refractivity: 76.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 768.17
    ACD/KOC (pH 5.5): 4045.85
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 768.16
    ACD/KOC (pH 7.4): 4045.81
    Polar Surface Area: 55 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 254.7±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-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):  3.297
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.494E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -3.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6540
   Biowin2 (Non-Linear Model)     :   0.4423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0923  (months      )
   Biowin4 (Primary Survey Model) :   3.0315  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1536
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3194
 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  ): 8.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000558 
       Octanol/air (Koa) model:  4.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0198 
       Mackay model           :  0.0428 
       Octanol/air (Koa) model:  0.00365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3152 E-12 cm3/molecule-sec
      Half-Life =     2.012 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.148 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    :  6747
      Log Koc:  3.829 

 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 = 2.678 (BCF = 476.9)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      300.1  hours   (12.5 days)
    Half-Life from Model Lake :       3412  hours   (142.2 days)

 Removal In Wastewater Treatment:
    Total removal:              50.20  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.64  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.7             48.3         1000       
   Water     11.8            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  9.03            1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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