ChemSpider 2D Image | 2-Sulfanylethyl laurate | C14H28O2S

2-Sulfanylethyl laurate

  • Molecular FormulaC14H28O2S
  • Average mass260.436 Da
  • Monoisotopic mass260.181000 Da
  • ChemSpider ID95379

More details:

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

262-339-2 [EINECS]
2-Mercaptoethyl dodecanoate
2-Sulfanylethyl laurate [ACD/IUPAC Name]
2-Sulfanylethyllaurat [German] [ACD/IUPAC Name]
60642-66-2 [RN]
Dodecanoic acid, 2-mercaptoethyl ester [ACD/Index Name]
Laurate de 2-sulfanyléthyle [French] [ACD/IUPAC Name]
2-mercaptoethyl laurate
2-SULFANYLETHYL DODECANOATE
62395-25-9 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 340.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 195.1±11.1 °C
Index of Refraction: 1.465
Molar Refractivity: 76.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23889.27
ACD/KOC (pH 5.5): 47367.33
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 23528.51
ACD/KOC (pH 7.4): 46652.02
Polar Surface Area: 65 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 277.2±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000156  (Modified Grain method)
    Subcooled liquid VP: 0.000381 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):  0.2703
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-004  atm-m3/mole
   Group Method:   3.46E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.978E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -2.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9062
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0622  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9700  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8745
   Biowin6 (MITI Non-Linear Model):   0.9326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9225
 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):  0.0508 Pa (0.000381 mm Hg)
  Log Koa (Koawin est  ): 7.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-005 
       Octanol/air (Koa) model:  2.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00213 
       Mackay model           :  0.0047 
       Octanol/air (Koa) model:  0.0018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.2755 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5396
      Log Koc:  3.732 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.704 (BCF = 505.3)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      28.95  hours   (1.206 days)
    Half-Life from Model Lake :      451.2  hours   (18.8 days)

 Removal In Wastewater Treatment:
    Total removal:              90.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.68  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.271           4.56         1000       
   Water     9.84            360          1000       
   Soil      43.4            720          1000       
   Sediment  46.4            3.24e+003    0          
     Persistence Time: 798 hr

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