ChemSpider 2D Image | 4-Cyclohexyl-N-(3-pyridinyl)benzenesulfonamide | C17H20N2O2S

4-Cyclohexyl-N-(3-pyridinyl)benzenesulfonamide

  • Molecular FormulaC17H20N2O2S
  • Average mass316.418 Da
  • Monoisotopic mass316.124542 Da
  • ChemSpider ID491179

More details:

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

4-Cyclohexyl-N-(3-pyridinyl)benzenesulfonamide [ACD/IUPAC Name]
4-Cyclohexyl-N-(3-pyridinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Cyclohexyl-N-(3-pyridinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Cyclohexyl-N-pyridin-3-yl-benzenesulfonamide
Benzenesulfonamide, 4-cyclohexyl-N-(3-pyridyl)-
Benzenesulfonamide, 4-cyclohexyl-N-3-pyridinyl- [ACD/Index Name]
[(4-cyclohexylphenyl)sulfonyl]-3-pyridylamine
384815-71-8 [RN]
4-cyclohexyl-N-(3-pyridyl)benzenesulfonamide
4-cyclohexyl-N-(pyridin-3-yl)benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05912670 [DBID]
MLS000075296 [DBID]
SMR000013526 [DBID]
ZINC00270096 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 486.0±47.0 °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: 247.7±29.3 °C
Index of Refraction: 1.608
Molar Refractivity: 87.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 463.57
ACD/KOC (pH 5.5): 2766.33
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 348.54
ACD/KOC (pH 7.4): 2079.85
Polar Surface Area: 67 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 253.0±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-009  (Modified Grain method)
    Subcooled liquid VP: 3.74E-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):  2.261
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -7.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4970
   Biowin2 (Non-Linear Model)     :   0.0727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2109  (months      )
   Biowin4 (Primary Survey Model) :   3.3039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1081
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0323
 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):  4.99E-005 Pa (3.74E-007 mm Hg)
  Log Koa (Koawin est  ): 11.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0602 
       Octanol/air (Koa) model:  0.179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.685 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0840 E-12 cm3/molecule-sec
      Half-Life =     0.560 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.065E+004
      Log Koc:  4.609 

 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 = 2.581 (BCF = 380.7)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.702E+006  hours   (7.091E+004 days)
    Half-Life from Model Lake : 1.856E+007  hours   (7.735E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.0106          13.5         1000       
   Water     8.28            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.65            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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