ChemSpider 2D Image | N,N,2,4,6-Pentamethylbenzenesulfonamide | C11H17NO2S

N,N,2,4,6-Pentamethylbenzenesulfonamide

  • Molecular FormulaC11H17NO2S
  • Average mass227.323 Da
  • Monoisotopic mass227.097992 Da
  • ChemSpider ID581924

More details:

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

Benzenesulfonamide, N,N,2,4,6-pentamethyl- [ACD/Index Name]
N,N,2,4,6-pentamethylbenzene-1-sulfonamide
N,N,2,4,6-Pentamethylbenzenesulfonamide [ACD/IUPAC Name]
N,N,2,4,6-Pentaméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N,N,2,4,6-Pentamethylbenzolsulfonamid [German] [ACD/IUPAC Name]
2,4,6,N,N-Pentamethyl-benzenesulfonamide
349090-72-8 [RN]
AC1LDKPC
AGN-PC-0JUOGG
AKOS002376761
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/11633955 [DBID]
IFLab1_003628 [DBID]
ZINC00029070 [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: 334.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 156.0±30.7 °C
    Index of Refraction: 1.526
    Molar Refractivity: 62.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.29
    ACD/KOC (pH 5.5): 599.20
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.29
    ACD/KOC (pH 7.4): 599.20
    Polar Surface Area: 46 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 203.8±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000257 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):  158.9
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.172E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -3.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8033
   Biowin2 (Non-Linear Model)     :   0.8194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1775
   Biowin6 (MITI Non-Linear Model):   0.0554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6292
 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):  0.0343 Pa (0.000257 mm Hg)
  Log Koa (Koawin est  ): 6.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-005 
       Octanol/air (Koa) model:  1.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00315 
       Mackay model           :  0.00696 
       Octanol/air (Koa) model:  8.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3545 E-12 cm3/molecule-sec
      Half-Life =     1.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00505 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1179
      Log Koc:  3.071 

 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 = 1.371 (BCF = 23.48)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      323.7  hours   (13.49 days)
    Half-Life from Model Lake :       3658  hours   (152.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.92  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.891           24.8         1000       
   Water     21.2            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.249           8.1e+003     0          
     Persistence Time: 988 hr

    Click to predict properties on the Chemicalize site


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