ChemSpider 2D Image | N-[3,5-Bis(2-methyl-2-propanyl)phenyl]-4-methylbenzenesulfonamide | C21H29NO2S

N-[3,5-Bis(2-methyl-2-propanyl)phenyl]-4-methylbenzenesulfonamide

  • Molecular FormulaC21H29NO2S
  • Average mass359.526 Da
  • Monoisotopic mass359.191895 Da
  • ChemSpider ID893937

More details:






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

Benzenesulfonamide, N-[3,5-bis(1,1-dimethylethyl)phenyl]-4-methyl- [ACD/Index Name]
N-[3,5-Bis(2-methyl-2-propanyl)phenyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[3,5-Bis(2-méthyl-2-propanyl)phényl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[3,5-Bis(2-methyl-2-propanyl)phenyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
66651-43-2 [RN]
AC1LKBVD
AGN-PC-0JZQ12
DUEMBHXVRVWJAI-UHFFFAOYSA-N
MCULE-8332120816
MolPort-002-800-580
More...

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

AE-562/12222731 [DBID]
ZINC00712554 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 439.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.7±31.5 °C
    Index of Refraction: 1.557
    Molar Refractivity: 105.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.42
    ACD/LogD (pH 5.5): 6.11
    ACD/BCF (pH 5.5): 25888.84
    ACD/KOC (pH 5.5): 50165.33
    ACD/LogD (pH 7.4): 6.09
    ACD/BCF (pH 7.4): 24528.52
    ACD/KOC (pH 7.4): 47529.41
    Polar Surface Area: 55 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 328.2±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) =  7.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  455.78  (Adapted Stein & Brown method)
        Melting Pt (deg C):  191.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.26E-009  (Modified Grain method)
        Subcooled liquid VP: 3.53E-007 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):  0.005724
           log Kow used: 7.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0026612 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.71E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.174E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.00  (KowWin est)
      Log Kaw used:  -4.155  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.155
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2632
       Biowin2 (Non-Linear Model)     :   0.0069
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9056  (months      )
       Biowin4 (Primary Survey Model) :   2.9536  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1208
       Biowin6 (MITI Non-Linear Model):   0.0030
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3496
     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):  4.71E-005 Pa (3.53E-007 mm Hg)
      Log Koa (Koawin est  ): 11.155
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0637 
           Octanol/air (Koa) model:  0.0351 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.697 
           Mackay model           :  0.836 
           Octanol/air (Koa) model:  0.737 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 201.1397 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.638 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.877E+004
          Log Koc:  4.948 
    
     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 = 4.689 (BCF = 4.884e+004)
           log Kow used: 7.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      651.1  hours   (27.13 days)
        Half-Life from Model Lake :       7262  hours   (302.6 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.84  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.07  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       0.0126          1.28         1000       
       Water     1.56            1.44e+003    1000       
       Soil      31.1            2.88e+003    1000       
       Sediment  67.3            1.3e+004     0          
         Persistence Time: 4.61e+003 hr
    
    
    
    
                        

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