ChemSpider 2D Image | 4-Methyl-N-(3-methylbutyl)benzenesulfonamide | C12H19NO2S

4-Methyl-N-(3-methylbutyl)benzenesulfonamide

  • Molecular FormulaC12H19NO2S
  • Average mass241.350 Da
  • Monoisotopic mass241.113647 Da
  • ChemSpider ID786865

More details:

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

4-Methyl-N-(3-methylbutyl)benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-(3-méthylbutyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-(3-methylbutyl)benzolsulfonamid [German] [ACD/IUPAC Name]
53226-44-1 [RN]
Benzenesulfonamide, 4-methyl-N-(3-methylbutyl)- [ACD/Index Name]
4-METHYL-N-(3-METHYLBUTYL)BENZENE-1-SULFONAMIDE
4-Methyl-N-(3-methyl-butyl)-benzenesulfonamide
AC1LI783
AGN-PC-0JXSS1
CTK1G1229
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/14925659 [DBID]
ZINC00477593 [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: 348.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 164.7±25.9 °C
    Index of Refraction: 1.513
    Molar Refractivity: 67.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.16
    ACD/KOC (pH 5.5): 981.30
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.16
    ACD/KOC (pH 7.4): 981.27
    Polar Surface Area: 55 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 222.7±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000112 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):  42.2
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -3.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6873
   Biowin2 (Non-Linear Model)     :   0.5396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5910  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1174
   Biowin6 (MITI Non-Linear Model):   0.0544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1904
 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):  0.0149 Pa (0.000112 mm Hg)
  Log Koa (Koawin est  ): 7.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  3.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0072 
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.000281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0421 E-12 cm3/molecule-sec
      Half-Life =     0.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3485
      Log Koc:  3.542 

 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 = 1.821 (BCF = 66.27)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      287.6  hours   (11.98 days)
    Half-Life from Model Lake :       3268  hours   (136.2 days)

 Removal In Wastewater Treatment:
    Total removal:               8.92  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.61  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.593           16           1000       
   Water     18.3            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.774           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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