ChemSpider 2D Image | octanesulfonic acid | C8H18O3S

octanesulfonic acid

  • Molecular FormulaC8H18O3S
  • Average mass194.292 Da
  • Monoisotopic mass194.097672 Da
  • ChemSpider ID45298

More details:

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

1-Octanesulfonic acid [ACD/Index Name] [ACD/IUPAC Name]
1-Octansulfonsäure [German] [ACD/IUPAC Name]
223-535-3 [EINECS]
3944-72-7 [RN]
Acide 1-octanesulfonique [French] [ACD/IUPAC Name]
Octane-1-sulfonic acid
octanesulfonic acid
octanesulphonic acid
1764338 [Beilstein]
1-Octane sulfonic acid
More...

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

DU4821I15A [DBID]
AIDS155831 [DBID]
AIDS-155831 [DBID]
NSC23385 [DBID]
NSC2738 [DBID]
UNII:DU4821I15A [DBID]
UNII-DU4821I15A [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.464
    Molar Refractivity: 49.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): -1.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.96
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 179.1±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-006  (Modified Grain method)
    Subcooled liquid VP: 2.14E-005 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):  5864
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0266e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -5.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8718
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2607  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0136  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4804
   Biowin6 (MITI Non-Linear Model):   0.4857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6207
 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):  0.00285 Pa (2.14E-005 mm Hg)
  Log Koa (Koawin est  ): 6.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  7.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0366 
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  6.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6702 E-12 cm3/molecule-sec
      Half-Life =     1.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.04
      Log Koc:  1.580 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8920  hours   (371.7 days)
    Half-Life from Model Lake : 9.743E+004  hours   (4060 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.71            26.5         1000       
   Water     34.6            208          1000       
   Soil      63.7            416          1000       
   Sediment  0.066           1.87e+003    0          
     Persistence Time: 315 hr

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