ChemSpider 2D Image | N-Benzyl-4-(2-methyl-2-propanyl)-N-phenylbenzenesulfonamide | C23H25NO2S

N-Benzyl-4-(2-methyl-2-propanyl)-N-phenylbenzenesulfonamide

  • Molecular FormulaC23H25NO2S
  • Average mass379.515 Da
  • Monoisotopic mass379.160614 Da
  • ChemSpider ID5973636

More details:






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

Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-phenyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-4-(2-methyl-2-propanyl)-N-phenylbenzenesulfonamide [ACD/IUPAC Name]
N-Benzyl-4-(2-méthyl-2-propanyl)-N-phénylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Benzyl-4-(2-methyl-2-propanyl)-N-phenylbenzolsulfonamid [German] [ACD/IUPAC Name]

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

AG-205/32424041 [DBID]
ZINC05383891 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 515.5±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.6±30.9 °C
Index of Refraction: 1.607
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8964.67
ACD/KOC (pH 5.5): 23486.26
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8964.67
ACD/KOC (pH 7.4): 23486.26
Polar Surface Area: 46 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 324.5±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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-010  (Modified Grain method)
    Subcooled liquid VP: 3.74E-008 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):  0.006426
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00091814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.140E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -4.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6391
   Biowin2 (Non-Linear Model)     :   0.3763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1924  (months      )
   Biowin4 (Primary Survey Model) :   3.1565  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2887
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6439
 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):  4.99E-006 Pa (3.74E-008 mm Hg)
  Log Koa (Koawin est  ): 11.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  0.0381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3681 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.154E+005
      Log Koc:  5.619 

 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 = 4.533 (BCF = 3.416e+004)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1148  hours   (47.85 days)
    Half-Life from Model Lake : 1.269E+004  hours   (528.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.0604          9.38         1000       
   Water     1.59            1.44e+003    1000       
   Soil      35              2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 4.88e+003 hr




                    

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