ChemSpider 2D Image | N,N-Dicyclohexyl-2-naphthalenesulfonamide | C22H29NO2S

N,N-Dicyclohexyl-2-naphthalenesulfonamide

  • Molecular FormulaC22H29NO2S
  • Average mass371.536 Da
  • Monoisotopic mass371.191895 Da
  • ChemSpider ID2988681

More details:






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

2-Naphthalenesulfonamide, N,N-dicyclohexyl- [ACD/Index Name]
N,N-Dicyclohexyl-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N,N-Dicyclohexyl-2-naphthalenesulfonamide [ACD/IUPAC Name]
N,N-Dicyclohexyl-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
N,N-Dicyclohexylnaphthalene-2-sulfonamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 534.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.2±25.4 °C
Index of Refraction: 1.618
Molar Refractivity: 108.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20528.33
ACD/KOC (pH 5.5): 42498.04
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20528.33
ACD/KOC (pH 7.4): 42498.04
Polar Surface Area: 46 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 309.4±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.67E-008 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):  0.00769
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.869E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -4.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5707
   Biowin2 (Non-Linear Model)     :   0.0939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1135
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9532
 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):  3.56E-006 Pa (2.67E-008 mm Hg)
  Log Koa (Koawin est  ): 11.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  0.0526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3400 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.469E+004
      Log Koc:  4.811 

 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 = 4.507 (BCF = 3.215e+004)
       log Kow used: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1720  hours   (71.65 days)
    Half-Life from Model Lake : 1.892E+004  hours   (788.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.0458          3.5          1000       
   Water     2.27            900          1000       
   Soil      31.4            1.8e+003     1000       
   Sediment  66.3            8.1e+003     0          
     Persistence Time: 3.06e+003 hr




                    

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