ChemSpider 2D Image | N-(1-Ethynylcyclohexyl)-4-methylbenzenesulfonamide | C15H19NO2S

N-(1-Ethynylcyclohexyl)-4-methylbenzenesulfonamide

  • Molecular FormulaC15H19NO2S
  • Average mass277.382 Da
  • Monoisotopic mass277.113647 Da
  • ChemSpider ID2971907

More details:

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

Benzenesulfonamide, N-(1-ethynylcyclohexyl)-4-methyl- [ACD/Index Name]
N-(1-Ethinylcyclohexyl)-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(1-Ethynylcyclohexyl)-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(1-Éthynylcyclohexyl)-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
126583-98-0 [RN]
MFCD05670168 [MDL number]
MS-2772
N-(1-ethynylcyclohexyl)-4-methylbenzene-1-sulfonamide
N-(1-ethynylcyclohexyl)-4-methyl-benzenesulfonamide

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

ZINC04108976 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 399.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.6±28.7 °C
Index of Refraction: 1.578
Molar Refractivity: 76.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.43
ACD/KOC (pH 5.5): 1584.94
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.63
ACD/KOC (pH 7.4): 1578.88
Polar Surface Area: 55 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 231.2±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-007  (Modified Grain method)
    Subcooled liquid VP: 9.33E-006 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):  8.959
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.740E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -4.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4862
   Biowin2 (Non-Linear Model)     :   0.1114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2256  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1275
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8517
 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):  0.00124 Pa (9.33E-006 mm Hg)
  Log Koa (Koawin est  ): 8.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  0.0001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0801 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.00794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2895 E-12 cm3/molecule-sec
      Half-Life =     0.700 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.395 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4710
      Log Koc:  3.673 

 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 = 2.246 (BCF = 176.2)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2403  hours   (100.1 days)
    Half-Life from Model Lake : 2.636E+004  hours   (1098 days)

 Removal In Wastewater Treatment:
    Total removal:              22.96  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.462           16.8         1000       
   Water     16.1            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  2.54            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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