ChemSpider 2D Image | N-Cyclooctyl-1-phenylmethanesulfonamide | C15H23NO2S

N-Cyclooctyl-1-phenylmethanesulfonamide

  • Molecular FormulaC15H23NO2S
  • Average mass281.414 Da
  • Monoisotopic mass281.144958 Da
  • ChemSpider ID2262104

More details:

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

Benzenemethanesulfonamide, N-cyclooctyl- [ACD/Index Name]
N-Cyclooctyl-1-phenylmethanesulfonamide [ACD/IUPAC Name]
N-Cyclooctyl-1-phénylméthanesulfonamide [French] [ACD/IUPAC Name]
N-Cyclooctyl-1-phenylmethansulfonamid [German] [ACD/IUPAC Name]
838899-69-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
cyclooctyl[benzylsulfonyl]amine
MFCD05086800
N-Cyclooctyl-C-phenyl-methanesulfonamide

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

ZINC04814294 [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: 428.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 212.9±26.8 °C
    Index of Refraction: 1.551
    Molar Refractivity: 78.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 416.08
    ACD/KOC (pH 5.5): 2608.63
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 415.84
    ACD/KOC (pH 7.4): 2607.09
    Polar Surface Area: 55 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 45.3±5.0 dyne/cm
    Molar Volume: 246.9±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-007  (Modified Grain method)
    Subcooled liquid VP: 7.38E-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):  3.021
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.553E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -4.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7417
   Biowin2 (Non-Linear Model)     :   0.6925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0109
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2309
 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):  0.000984 Pa (7.38E-006 mm Hg)
  Log Koa (Koawin est  ): 8.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00305 
       Octanol/air (Koa) model:  0.000112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0992 
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.00888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3174 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5891
      Log Koc:  3.770 

 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 = 2.651 (BCF = 447.7)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      820.2  hours   (34.17 days)
    Half-Life from Model Lake :       9088  hours   (378.7 days)

 Removal In Wastewater Treatment:
    Total removal:              48.00  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.50  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.192           5.21         1000       
   Water     15.6            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  8.3             8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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