ChemSpider 2D Image | 2-(3,4-diphenylphenyl)-N-methyl-benzenesulfonamide | C25H21NO2S

2-(3,4-diphenylphenyl)-N-methyl-benzenesulfonamide

  • Molecular FormulaC25H21NO2S
  • Average mass399.505 Da
  • Monoisotopic mass399.129303 Da
  • ChemSpider ID8748405

More details:






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

Density: 1.2±0.1 g/cm3
Boiling Point: 570.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 298.8±32.9 °C
Index of Refraction: 1.620
Molar Refractivity: 118.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10898.78
ACD/KOC (pH 5.5): 27011.20
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10897.49
ACD/KOC (pH 7.4): 27007.99
Polar Surface Area: 55 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 335.9±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-013  (Modified Grain method)
    Subcooled liquid VP: 8.99E-011 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):  0.01801
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0009451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.530E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -7.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8135
   Biowin2 (Non-Linear Model)     :   0.7179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3363
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4294
 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):  1.2E-008 Pa (8.99E-011 mm Hg)
  Log Koa (Koawin est  ): 13.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  250 
       Octanol/air (Koa) model:  19.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9677 E-12 cm3/molecule-sec
      Half-Life =     0.825 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.246E+007
      Log Koc:  7.096 

 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 = 4.019 (BCF = 1.044e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.786E+006  hours   (1.161E+005 days)
    Half-Life from Model Lake :  3.04E+007  hours   (1.267E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.15            19.8         1000       
   Water     3.26            900          1000       
   Soil      39.9            1.8e+003     1000       
   Sediment  56.7            8.1e+003     0          
     Persistence Time: 2.95e+003 hr




                    

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