ChemSpider 2D Image | 4-Methyl-N-tritylbenzenesulfonamide | C26H23NO2S

4-Methyl-N-tritylbenzenesulfonamide

  • Molecular FormulaC26H23NO2S
  • Average mass413.531 Da
  • Monoisotopic mass413.144958 Da
  • ChemSpider ID252310

More details:






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

4-Methyl-N-tritylbenzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-tritylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-tritylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methyl-N-(triphenylmethyl)- [ACD/Index Name]
861-67-6 [RN]

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

NSC144067 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.7±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 122.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.81
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 24792.37
ACD/KOC (pH 5.5): 48644.33
ACD/LogD (pH 7.4): 6.08
ACD/BCF (pH 7.4): 24698.72
ACD/KOC (pH 7.4): 48460.57
Polar Surface Area: 55 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 344.0±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-009 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):  0.008709
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00066266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.493E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -7.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8057
   Biowin2 (Non-Linear Model)     :   0.8002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0644  (months      )
   Biowin4 (Primary Survey Model) :   3.0438  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2529
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0285
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 14.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  28.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1116 E-12 cm3/molecule-sec
      Half-Life =     0.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.092E+007
      Log Koc:  7.321 

 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 = 4.225 (BCF = 1.678e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.213E+006  hours   (9.221E+004 days)
    Half-Life from Model Lake : 2.414E+007  hours   (1.006E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.0841          18.2         1000       
   Water     1.91            1.44e+003    1000       
   Soil      39.1            2.88e+003    1000       
   Sediment  58.9            1.3e+004     0          
     Persistence Time: 4.85e+003 hr




                    

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