ChemSpider 2D Image | dodecylsulfonate | C12H25O3S

dodecylsulfonate

  • Molecular FormulaC12H25O3S
  • Average mass249.391 Da
  • Monoisotopic mass249.152985 Da
  • ChemSpider ID2628708

  • Charge - Charge

More details:

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

1-Dodecanesulfonate [ACD/IUPAC Name]
1-Dodécanesulfonate [French] [ACD/IUPAC Name]
1-Dodecanesulfonic acid, ion(1-) [ACD/Index Name]
1-Dodecansulfonat [German] [ACD/IUPAC Name]
dodecane-1-sulfonate
Dodecanesulfonate
dodecyl sulfonate
dodecylsulfonate
DODECANESULFONATE ION

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-008  (Modified Grain method)
    Subcooled liquid VP: 9.43E-007 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):  61.99
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1857.2 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 :   2.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.086E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -4.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8451
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1368  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9327  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5112
   Biowin6 (MITI Non-Linear Model):   0.5102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7247
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000126 Pa (9.43E-007 mm Hg)
  Log Koa (Koawin est  ): 7.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  2.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.463 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.00177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3224 E-12 cm3/molecule-sec
      Half-Life =     0.698 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.56 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  440.2
      Log Koc:  2.644 

 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 = 1.850 (BCF = 70.79)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3264  hours   (136 days)
    Half-Life from Model Lake : 3.574E+004  hours   (1489 days)

 Removal In Wastewater Treatment:
    Total removal:               5.88  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.861           16.8         1000       
   Water     22              360          1000       
   Soil      76.7            720          1000       
   Sediment  0.382           3.24e+003    0          
     Persistence Time: 548 hr

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