ChemSpider 2D Image | N-Isobutyl-2,4,6-trimethylbenzenesulfonamide | C13H21NO2S

N-Isobutyl-2,4,6-trimethylbenzenesulfonamide

  • Molecular FormulaC13H21NO2S
  • Average mass255.376 Da
  • Monoisotopic mass255.129303 Da
  • ChemSpider ID582195

More details:

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

Benzenesulfonamide, 2,4,6-trimethyl-N-(2-methylpropyl)- [ACD/Index Name]
N-Isobutyl-2,4,6-trimethylbenzenesulfonamide [ACD/IUPAC Name]
N-Isobutyl-2,4,6-trimethyl-benzenesulfonamide
N-Isobutyl-2,4,6-triméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Isobutyl-2,4,6-trimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
(2-methylpropyl)[(2,4,6-trimethylphenyl)sulfonyl]amine
2,4,6-trimethyl-N-(2-methylpropyl)benzene-1-sulfonamide
2,4,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide
330467-22-6 [RN]
AC1LDLBV
More...

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

BAS 00625225 [DBID]
ZINC00029450 [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: 368.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 176.6±30.7 °C
    Index of Refraction: 1.512
    Molar Refractivity: 71.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 343.90
    ACD/KOC (pH 5.5): 2276.05
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 343.89
    ACD/KOC (pH 7.4): 2275.98
    Polar Surface Area: 55 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 238.7±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-006  (Modified Grain method)
    Subcooled liquid VP: 5.93E-005 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):  10.77
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.725E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -3.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7900
   Biowin2 (Non-Linear Model)     :   0.7528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4103  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0928
   Biowin6 (MITI Non-Linear Model):   0.0350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7691
 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):  0.00791 Pa (5.93E-005 mm Hg)
  Log Koa (Koawin est  ): 7.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000379 
       Octanol/air (Koa) model:  1.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0135 
       Mackay model           :  0.0295 
       Octanol/air (Koa) model:  0.00125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2296 E-12 cm3/molecule-sec
      Half-Life =     0.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5165
      Log Koc:  3.713 

 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 = 2.286 (BCF = 193.2)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      322.1  hours   (13.42 days)
    Half-Life from Model Lake :       3647  hours   (152 days)

 Removal In Wastewater Treatment:
    Total removal:              25.01  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.61  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.447           12.1         1000       
   Water     17              900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  3.03            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement