ChemSpider 2D Image | 4-Cyclohexyl-N-(2-pyridinylmethyl)benzenesulfonamide | C18H22N2O2S

4-Cyclohexyl-N-(2-pyridinylmethyl)benzenesulfonamide

  • Molecular FormulaC18H22N2O2S
  • Average mass330.444 Da
  • Monoisotopic mass330.140198 Da
  • ChemSpider ID922150

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

4-Cyclohexyl-N-(2-pyridinylmethyl)benzenesulfonamide [ACD/IUPAC Name]
4-Cyclohexyl-N-(2-pyridinylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Cyclohexyl-N-(2-pyridinylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Cyclohexyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
4-Cyclohexyl-N-pyridin-2-ylmethyl-benzenesulfonamide
Benzenesulfonamide, 4-cyclohexyl-N-(2-pyridinylmethyl)- [ACD/Index Name]
[(4-cyclohexylphenyl)sulfonyl](2-pyridylmethyl)amine
799252-63-4 [RN]
AC1LLAG9
AGN-PC-0K094F
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/41670531 [DBID]
BAS 05912684 [DBID]
ZINC00796228 [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: 499.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 256.0±31.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 92.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 204.77
    ACD/KOC (pH 5.5): 1558.02
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 209.18
    ACD/KOC (pH 7.4): 1591.54
    Polar Surface Area: 67 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 275.2±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) =  4.17

 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):  44.28
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.926E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -8.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4903
   Biowin2 (Non-Linear Model)     :   0.0604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1799  (months      )
   Biowin4 (Primary Survey Model) :   3.2837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2055
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0249
 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  ): 12.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.809 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5949 E-12 cm3/molecule-sec
      Half-Life =     0.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.232 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    :  3.371E+005
      Log Koc:  5.528 

 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 = 2.513 (BCF = 325.6)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.403E+006  hours   (2.251E+005 days)
    Half-Life from Model Lake : 5.894E+007  hours   (2.456E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.00614         12.5         1000       
   Water     8.36            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.79            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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