ChemSpider 2D Image | 4'-Ethyl-2,4,6-trimethylbenzenesulfonanilide | C17H21NO2S

4'-Ethyl-2,4,6-trimethylbenzenesulfonanilide

  • Molecular FormulaC17H21NO2S
  • Average mass303.419 Da
  • Monoisotopic mass303.129303 Da
  • ChemSpider ID274236

More details:

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

4'-Ethyl-2,4,6-trimethylbenzenesulfonanilide
Benzenesulfonamide, N-(4-ethylphenyl)-2,4,6-trimethyl- [ACD/Index Name]
MFCD00095768 [MDL number]
N-(4-ethylphenyl)-2,4,6-trimethylbenzene-1-sulfonamide
N-(4-Ethylphenyl)-2,4,6-trimethylbenzenesulfonamide [ACD/IUPAC Name]
N-(4-Éthylphényl)-2,4,6-triméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Ethylphenyl)-2,4,6-trimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
(4-ethylphenyl)[(2,4,6-trimethylphenyl)sulfonyl]amine
198879-14-0 [RN]
benzenesulfonamide, n-???(4-???ethylphenyl)???-???2,???4,???6-???trimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC213578 [DBID]
ZINC00300529 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H55850
      36/37/38 Alfa Aesar H55850
      H315-H319-H335 Alfa Aesar H55850
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H55850
      Warning Alfa Aesar H55850

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

Density: 1.2±0.1 g/cm3
Boiling Point: 443.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 221.8±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 87.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2105.55
ACD/KOC (pH 5.5): 8325.96
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2068.55
ACD/KOC (pH 7.4): 8179.62
Polar Surface Area: 55 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 260.2±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-006 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):  0.3407
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.465E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -4.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8218
   Biowin2 (Non-Linear Model)     :   0.7327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2292  (months      )
   Biowin4 (Primary Survey Model) :   3.1359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0721
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0532
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.00267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8970 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.491E+004
      Log Koc:  4.173 

 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 = 3.391 (BCF = 2458)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2224  hours   (92.65 days)
    Half-Life from Model Lake :  2.44E+004  hours   (1017 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.0646          4.21         1000       
   Water     6.5             1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  38.2            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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