ChemSpider 2D Image | N-Isopropyl-2,3,5,6-tetramethylbenzenesulfonamide | C13H21NO2S

N-Isopropyl-2,3,5,6-tetramethylbenzenesulfonamide

  • Molecular FormulaC13H21NO2S
  • Average mass255.376 Da
  • Monoisotopic mass255.129303 Da
  • ChemSpider ID4965494

More details:

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

Benzenesulfonamide, 2,3,5,6-tetramethyl-N-(1-methylethyl)- [ACD/Index Name]
N-Isopropyl-2,3,5,6-tetramethylbenzenesulfonamide [ACD/IUPAC Name]
N-Isopropyl-2,3,5,6-tétraméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Isopropyl-2,3,5,6-tetramethylbenzolsulfonamid [German] [ACD/IUPAC Name]
2,3,5,6-tetramethyl-N-(propan-2-yl)benzene-1-sulfonamide
2,3,5,6-tetramethyl-N-propan-2-ylbenzenesulfonamide
886123-54-2 [RN]
AC1O5T9Z
AGN-PC-0LTTYN
AKOS002286853
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06314623 [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: 390.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 190.0±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: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 407.61
    ACD/KOC (pH 5.5): 2570.48
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 407.60
    ACD/KOC (pH 7.4): 2570.44
    Polar Surface Area: 55 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 238.5±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-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):  9.645
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.780E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -4.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8446
   Biowin2 (Non-Linear Model)     :   0.8443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0766
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0714
 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  ): 7.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000379 
       Octanol/air (Koa) model:  2.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0135 
       Mackay model           :  0.0295 
       Octanol/air (Koa) model:  0.00169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1899 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.535 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    :  4727
      Log Koc:  3.675 

 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 = 2.329 (BCF = 213.4)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      388.3  hours   (16.18 days)
    Half-Life from Model Lake :       4370  hours   (182.1 days)

 Removal In Wastewater Treatment:
    Total removal:              27.06  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.66  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.411           11.1         1000       
   Water     16.9            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  3.39            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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