ChemSpider 2D Image | N-{4-[(2-Methyl-2-propanyl)sulfamoyl]phenyl}-2,2-diphenylacetamide | C24H26N2O3S

N-{4-[(2-Methyl-2-propanyl)sulfamoyl]phenyl}-2,2-diphenylacetamide

  • Molecular FormulaC24H26N2O3S
  • Average mass422.540 Da
  • Monoisotopic mass422.166412 Da
  • ChemSpider ID1086368

More details:

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

Benzeneacetamide, N-[4-[[(1,1-dimethylethyl)amino]sulfonyl]phenyl]-α-phenyl- [ACD/Index Name]
N-{4-[(2-Methyl-2-propanyl)sulfamoyl]phenyl}-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-{4-[(2-Methyl-2-propanyl)sulfamoyl]phenyl}-2,2-diphenylacetamide [ACD/IUPAC Name]
N-{4-[(2-Méthyl-2-propanyl)sulfamoyl]phényl}-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
651298-69-0 [RN]
AC1LPYQK
AGN-PC-0K3866
AKOS000496592
ARONIS007073
benzeneacetamide, N-[4-[[(1,1-dimethylethyl)amino]sulfonyl]phenyl]-a-phenyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42174060 [DBID]
ZINC01118253 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.609
    Molar Refractivity: 120.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1833.54
    ACD/KOC (pH 5.5): 7541.54
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1833.51
    ACD/KOC (pH 7.4): 7541.41
    Polar Surface Area: 84 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 347.2±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-013  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  0.06015
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -12.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8835
   Biowin2 (Non-Linear Model)     :   0.8959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9682  (months      )
   Biowin4 (Primary Survey Model) :   3.2313  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2442
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2858
 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):  6.87E-009 Pa (5.15E-011 mm Hg)
  Log Koa (Koawin est  ): 17.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  437 
       Octanol/air (Koa) model:  8.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8633 E-12 cm3/molecule-sec
      Half-Life =     0.772 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.258 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    :  3.449E+005
      Log Koc:  5.538 

 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 = 3.417 (BCF = 2614)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.429E+010  hours   (3.095E+009 days)
    Half-Life from Model Lake : 8.105E+011  hours   (3.377E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.00169         18.5         1000       
   Water     4.7             1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  30              1.3e+004     0          
     Persistence Time: 4.01e+003 hr

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