ChemSpider 2D Image | N-Isobutyl-3,4-dimethylbenzenesulfonamide | C12H19NO2S

N-Isobutyl-3,4-dimethylbenzenesulfonamide

  • Molecular FormulaC12H19NO2S
  • Average mass241.350 Da
  • Monoisotopic mass241.113647 Da
  • ChemSpider ID6767292

More details:

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

Benzenesulfonamide, 3,4-dimethyl-N-(2-methylpropyl)- [ACD/Index Name]
N-Isobutyl-3,4-dimethylbenzenesulfonamide [ACD/IUPAC Name]
N-Isobutyl-3,4-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Isobutyl-3,4-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
3,4-dimethyl-N-(2-methylpropyl)benzene-1-sulfonamide
3,4-dimethyl-N-(2-methylpropyl)benzenesulfonamide
898075-27-9 [RN]
AC1P8EBH
AGN-PC-0MDF1P
AKOS002287469
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC07375510 [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: 360.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 171.7±30.7 °C
    Index of Refraction: 1.514
    Molar Refractivity: 67.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 118.67
    ACD/KOC (pH 5.5): 1062.70
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 118.66
    ACD/KOC (pH 7.4): 1062.66
    Polar Surface Area: 55 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 222.5±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-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):  37.78
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.829 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -3.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7420
   Biowin2 (Non-Linear Model)     :   0.6761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1013
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4928
 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  ): 7.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  4.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0072 
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.000389 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0109 E-12 cm3/molecule-sec
      Half-Life =     0.713 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.551 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    :  3124
      Log Koc:  3.495 

 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 = 1.865 (BCF = 73.21)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      346.1  hours   (14.42 days)
    Half-Life from Model Lake :       3906  hours   (162.8 days)

 Removal In Wastewater Treatment:
    Total removal:               9.83  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.54  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.614           17.1         1000       
   Water     18.2            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.882           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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