ChemSpider 2D Image | Dodecyl benzenesulfonate | C18H30O3S

Dodecyl benzenesulfonate

  • Molecular FormulaC18H30O3S
  • Average mass326.494 Da
  • Monoisotopic mass326.191559 Da
  • ChemSpider ID15111

More details:

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

11067-81-5 [RN]
217-555-1 [EINECS]
234-288-6 [EINECS]
Benzènesulfonate de dodécyle [French] [ACD/IUPAC Name]
Benzenesulfonic acid, dodecyl ester [ACD/Index Name]
Dodecyl benzenesulfonate [ACD/IUPAC Name]
Dodecyl-benzolsulfonat [German] [ACD/IUPAC Name]
benzenesulfonic acid dodecyl ester
benzenesulphonic acid dodecyl ester
dodecyl benzene sulfonate
More...
  • Miscellaneous

    • Safety:

      Treat as potentially harmful. OU Chemical Safety Data (No longer updated) More details

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

Density: 1.0±0.1 g/cm3
Boiling Point: 428.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 213.0±20.1 °C
Index of Refraction: 1.494
Molar Refractivity: 92.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 7.06
ACD/BCF (pH 5.5): 137709.59
ACD/KOC (pH 5.5): 165977.02
ACD/LogD (pH 7.4): 7.06
ACD/BCF (pH 7.4): 137709.59
ACD/KOC (pH 7.4): 165977.02
Polar Surface Area: 52 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 319.1±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  0.03428
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.007452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -3.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8286
   Biowin2 (Non-Linear Model)     :   0.8824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7980  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3259
   Biowin6 (MITI Non-Linear Model):   0.1743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4657
 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):  0.00036 Pa (2.7E-006 mm Hg)
  Log Koa (Koawin est  ): 9.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00833 
       Octanol/air (Koa) model:  0.000689 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.231 
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  0.0522 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2546 E-12 cm3/molecule-sec
      Half-Life =     0.701 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.481E+005
      Log Koc:  5.395 

 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 = 2.667 (BCF = 464.5)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      59.97  hours   (2.499 days)
    Half-Life from Model Lake :      805.7  hours   (33.57 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.508           16.8         1000       
   Water     5.57            360          1000       
   Soil      34.9            720          1000       
   Sediment  59              3.24e+003    0          
     Persistence Time: 1.11e+003 hr

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