ChemSpider 2D Image | 4-Cyclohexyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide | C18H22N2O2S

4-Cyclohexyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide

  • Molecular FormulaC18H22N2O2S
  • Average mass330.444 Da
  • Monoisotopic mass330.140198 Da
  • ChemSpider ID781528

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

4-Cyclohexyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide [ACD/IUPAC Name]
4-Cyclohexyl-N-(6-méthyl-2-pyridinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Cyclohexyl-N-(6-methyl-2-pyridinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-cyclohexyl-N-(6-methyl-2-pyridinyl)- [ACD/Index Name]
4-cyclohexyl-N-(6-methylpyridin-2-yl)benzenesulfonamide
4-Cyclohexyl-N-(6-methyl-pyridin-2-yl)-benzenesulfonamide
693804-85-2 [RN]
AC1LHVMY
AGN-PC-0JXPM7
AP-263/43329261
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000531317 [DBID]
SMR000136295 [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: 486.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 248.1±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 92.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 885.49
    ACD/KOC (pH 5.5): 4457.46
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 385.33
    ACD/KOC (pH 7.4): 1939.68
    Polar Surface Area: 67 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 269.3±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-009  (Modified Grain method)
    Subcooled liquid VP: 1.92E-007 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):  0.6362
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -7.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5450
   Biowin2 (Non-Linear Model)     :   0.1027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1051  (months      )
   Biowin4 (Primary Survey Model) :   3.2152  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1166
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2441
 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):  2.56E-005 Pa (1.92E-007 mm Hg)
  Log Koa (Koawin est  ): 12.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.574 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.809 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2572 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.584E+004
      Log Koc:  4.819 

 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 = 3.002 (BCF = 1005)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.577E+006  hours   (6.57E+004 days)
    Half-Life from Model Lake :  1.72E+007  hours   (7.167E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0168          7.96         1000       
   Water     7.17            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  14.4            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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