ChemSpider 2D Image | N-Cyclooctyl-4-methylbenzenesulfonamide | C15H23NO2S

N-Cyclooctyl-4-methylbenzenesulfonamide

  • Molecular FormulaC15H23NO2S
  • Average mass281.414 Da
  • Monoisotopic mass281.144958 Da
  • ChemSpider ID229075

More details:

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

Benzenesulfonamide, N-cyclooctyl-4-methyl- [ACD/Index Name]
N-Cyclooctyl-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-Cyclooctyl-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Cyclooctyl-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
16801-74-4 [RN]
6104-68-3 [RN]
BENZENESULFONAMIDE,N-CYCLOOCTYL-4-METHYL-
cyclooctyl[(4-methylphenyl)sulfonyl]amine
MFCD00751413
N-CYCLOOCTYL-4-METHYLBENZENE-1-SULFONAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0017749.P001 [DBID]
CBMicro_017852 [DBID]
NSC92821 [DBID]
ZINC00441467 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 415.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.3±26.8 °C
    Index of Refraction: 1.553
    Molar Refractivity: 78.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1272.69
    ACD/KOC (pH 5.5): 5807.09
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1272.66
    ACD/KOC (pH 7.4): 5806.96
    Polar Surface Area: 55 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 45.2±5.0 dyne/cm
    Molar Volume: 246.5±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-007  (Modified Grain method)
    Subcooled liquid VP: 7.39E-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):  1.73
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.947E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -3.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6682
   Biowin2 (Non-Linear Model)     :   0.3988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0998
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7181
 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):  0.000985 Pa (7.39E-006 mm Hg)
  Log Koa (Koawin est  ): 8.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00304 
       Octanol/air (Koa) model:  8E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0991 
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.00636 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4114 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5346
      Log Koc:  3.728 

 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 = 2.869 (BCF = 739.9)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      301.2  hours   (12.55 days)
    Half-Life from Model Lake :       3426  hours   (142.8 days)

 Removal In Wastewater Treatment:
    Total removal:              63.18  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.54  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.229           6.68         1000       
   Water     14.1            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  14.5            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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