ChemSpider 2D Image | 1-[(2-Ethylhexyl)oxy]-1-oxo-2-hexanesulfonic acid | C14H28O5S

1-[(2-Ethylhexyl)oxy]-1-oxo-2-hexanesulfonic acid

  • Molecular FormulaC14H28O5S
  • Average mass308.434 Da
  • Monoisotopic mass308.165741 Da
  • ChemSpider ID96183

More details:

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

1-[(2-Ethylhexyl)oxy]-1-oxo-2-hexanesulfonic acid [ACD/IUPAC Name]
1-[(2-Ethylhexyl)oxy]-1-oxo-2-hexansulfonsäure [German] [ACD/IUPAC Name]
Acide 1-[(2-éthylhexyl)oxy]-1-oxo-2-hexanesulfonique [French] [ACD/IUPAC Name]
Hexanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester [ACD/Index Name]

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: 1.472
Molar Refractivity: 79.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 282.4±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-009  (Modified Grain method)
    Subcooled liquid VP: 8.69E-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):  0.1013
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7024.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.855E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -7.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1001
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4470  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3470  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4335
   Biowin6 (MITI Non-Linear Model):   0.3458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0100
 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):  1.16E-005 Pa (8.69E-008 mm Hg)
  Log Koa (Koawin est  ): 12.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  0.406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9284 E-12 cm3/molecule-sec
      Half-Life =     0.672 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  196.1
      Log Koc:  2.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.037E-004  L/mol-sec
  Kb Half-Life at pH 8:      27.327  years  
  Kb Half-Life at pH 7:     273.270  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.519E+006  hours   (6.328E+004 days)
    Half-Life from Model Lake : 1.657E+007  hours   (6.904E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.191           16.1         1000       
   Water     17.5            208          1000       
   Soil      76.4            416          1000       
   Sediment  5.94            1.87e+003    0          
     Persistence Time: 464 hr

Click to predict properties on the Chemicalize site


Advertisement