ChemSpider 2D Image | N-Cyclohexyl-N,4-dimethylbenzenesulfonamide | C14H21NO2S

N-Cyclohexyl-N,4-dimethylbenzenesulfonamide

  • Molecular FormulaC14H21NO2S
  • Average mass267.387 Da
  • Monoisotopic mass267.129303 Da
  • ChemSpider ID533844

More details:






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

Benzenesulfonamide, N-cyclohexyl-N,4-dimethyl- [ACD/Index Name]
N-Cyclohexyl-N,4-dimethylbenzenesulfonamide [ACD/IUPAC Name]
N-Cyclohexyl-N,4-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-N,4-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
57186-74-0 [RN]
AC1LD8W2
AGN-PC-0JTTFK
CTK5A6414
n-cyclohexyl-n-methyl-4-toluenesulfonamide
Oprea1_049436
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 388.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 188.7±25.9 °C
Index of Refraction: 1.563
Molar Refractivity: 74.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 553.31
ACD/KOC (pH 5.5): 3199.05
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 553.31
ACD/KOC (pH 7.4): 3199.05
Polar Surface Area: 46 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 229.0±5.0 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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-006  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  9.472
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.100E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -3.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6749
   Biowin2 (Non-Linear Model)     :   0.4474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1025
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5576
 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):  0.00377 Pa (2.83E-005 mm Hg)
  Log Koa (Koawin est  ): 7.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000795 
       Octanol/air (Koa) model:  1.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0279 
       Mackay model           :  0.0598 
       Octanol/air (Koa) model:  0.000853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8501 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2017
      Log Koc:  3.305 

 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 = 2.276 (BCF = 188.6)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      236.3  hours   (9.847 days)
    Half-Life from Model Lake :       2715  hours   (113.1 days)

 Removal In Wastewater Treatment:
    Total removal:              24.26  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.81  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       0.282           6.97         1000       
   Water     17              900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  2.89            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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