ChemSpider 2D Image | 4-Tritylbenzenesulfonamide | C25H21NO2S

4-Tritylbenzenesulfonamide

  • Molecular FormulaC25H21NO2S
  • Average mass399.505 Da
  • Monoisotopic mass399.129303 Da
  • ChemSpider ID202196

More details:






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

4-Tritylbenzenesulfonamide [ACD/IUPAC Name]
4-Tritylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Tritylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-(triphenylmethyl)- [ACD/Index Name]
5465-51-0 [RN]
63245-29-4 [RN]

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

NSC29019 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 553.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.7±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 118.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5778.96
ACD/KOC (pH 5.5): 17152.23
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5766.66
ACD/KOC (pH 7.4): 17115.72
Polar Surface Area: 69 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 324.8±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.07336
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00090673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.815E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -7.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7577
   Biowin2 (Non-Linear Model)     :   0.7330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1702  (months      )
   Biowin4 (Primary Survey Model) :   3.1326  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2526
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6568
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 13.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  6.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8057 E-12 cm3/molecule-sec
      Half-Life =     0.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.297 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    :  1.518E+007
      Log Koc:  7.181 

 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 = 3.469 (BCF = 2943)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.777E+006  hours   (1.99E+005 days)
    Half-Life from Model Lake : 5.211E+007  hours   (2.171E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.114           18.6         1000       
   Water     5.14            1.44e+003    1000       
   Soil      57.8            2.88e+003    1000       
   Sediment  37              1.3e+004     0          
     Persistence Time: 3.38e+003 hr




                    

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