ChemSpider 2D Image | 2',6'-Diethyl-p-toluenesulfonanilide | C17H21NO2S

2',6'-Diethyl-p-toluenesulfonanilide

  • Molecular FormulaC17H21NO2S
  • Average mass303.419 Da
  • Monoisotopic mass303.129303 Da
  • ChemSpider ID639068

More details:

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

2',6'-Diethyl-p-toluenesulfonanilide
4703-16-6 [RN]
Benzenesulfonamide, N-(2,6-diethylphenyl)-4-methyl- [ACD/Index Name]
MFCD00026955 [MDL number]
N-(2,6-Diethylphenyl)-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(2,6-Diéthylphényl)-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(2,6-Diethylphenyl)-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
(2,6-diethylphenyl)[(4-methylphenyl)sulfonyl]amine
2',6'-DIETHYL-PARA-TOLUENESULFONANILIDE
atoms 21 bonds 22
More...

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

ZINC00145192 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H55108
      36/37/38 Alfa Aesar H55108
      H315-H319-H335 Alfa Aesar H55108
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H55108
      Warning Alfa Aesar H55108

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.6±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 87.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 602.20
ACD/KOC (pH 5.5): 3398.62
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 588.92
ACD/KOC (pH 7.4): 3323.71
Polar Surface Area: 55 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 260.5±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-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):  0.3805
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.270E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -4.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7671
   Biowin2 (Non-Linear Model)     :   0.6062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3041  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2044  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2021
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6064
 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  ): 9.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.00198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7438 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.923 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    :  1.779E+004
      Log Koc:  4.250 

 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 = 3.347 (BCF = 2225)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1849  hours   (77.06 days)
    Half-Life from Model Lake : 2.032E+004  hours   (846.7 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0959          3.85         1000       
   Water     9.08            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  36              8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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