ChemSpider 2D Image | N-[4-(Diphenylmethyl)-2-methylphenyl]benzenesulfonamide | C26H23NO2S


  • Molecular FormulaC26H23NO2S
  • Average mass413.531 Da
  • Monoisotopic mass413.144958 Da
  • ChemSpider ID202198

More details:

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

Benzenesulfonamide, N-[4-(diphenylmethyl)-2-methylphenyl]- [ACD/Index Name]
N-[4-(Diphenylmethyl)-2-methylphenyl]benzenesulfonamide [ACD/IUPAC Name]
N-[4-(Diphénylméthyl)-2-méthylphényl]benzènesulfonamide [French] [ACD/IUPAC Name]
N-[4-(Diphenylmethyl)-2-methylphenyl]benzolsulfonamid [German] [ACD/IUPAC Name]
5465-53-2 [RN]

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

NSC29021 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 555.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.8±32.9 °C
Index of Refraction: 1.645
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: 6.51
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 19024.45
ACD/KOC (pH 5.5): 40241.43
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18498.54
ACD/KOC (pH 7.4): 39129.00
Polar Surface Area: 55 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 338.1±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) =  6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-012  (Modified Grain method)
    Subcooled liquid VP: 8.51E-010 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):  0.006393
       log Kow used: 6.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3858e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.413E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.55  (KowWin est)
  Log Kaw used:  -7.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0443
   Biowin2 (Non-Linear Model)     :   0.9756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2016  (months      )
   Biowin4 (Primary Survey Model) :   3.1287  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3385
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6802
 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):  1.13E-007 Pa (8.51E-010 mm Hg)
  Log Koa (Koawin est  ): 13.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.4 
       Octanol/air (Koa) model:  11.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6722 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.719 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    :  4.78E+006
      Log Koc:  6.679 

 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 = 4.346 (BCF = 2.217e+004)
       log Kow used: 6.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.436E+005  hours   (2.682E+004 days)
    Half-Life from Model Lake : 7.021E+006  hours   (2.925E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.50  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.72  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       0.0303          3.44         1000       
   Water     1.85            1.44e+003    1000       
   Soil      34              2.88e+003    1000       
   Sediment  64.1            1.3e+004     0          
     Persistence Time: 4.54e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form