ChemSpider 2D Image | 2-{[2-(Ethylsulfanyl)ethyl]sulfanyl}ethanol | C6H14OS2

2-{[2-(Ethylsulfanyl)ethyl]sulfanyl}ethanol

  • Molecular FormulaC6H14OS2
  • Average mass166.305 Da
  • Monoisotopic mass166.048599 Da
  • ChemSpider ID460369

More details:

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

2-{[2-(Ethylsulfanyl)ethyl]sulfanyl}ethanol [ACD/IUPAC Name]
2-{[2-(Ethylsulfanyl)ethyl]sulfanyl}ethanol [German] [ACD/IUPAC Name]
2-{[2-(Éthylsulfanyl)éthyl]sulfanyl}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[2-(ethylthio)ethyl]thio]- [ACD/Index Name]
1-Oxa-4,7-dithionane
2-((2-(Ethylthio)ethyl)thio)ethanol
3,6-Dithia-1-octanol
57830-41-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 296.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.2±6.0 kJ/mol
Flash Point: 144.5±19.1 °C
Index of Refraction: 1.531
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.48
ACD/KOC (pH 5.5): 247.36
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.48
ACD/KOC (pH 7.4): 247.36
Polar Surface Area: 71 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 153.0±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000923  (Modified Grain method)
    Subcooled liquid VP: 0.000992 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):  8712
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7352.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-010  atm-m3/mole
   Group Method:   1.17E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.318E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -7.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8271
   Biowin2 (Non-Linear Model)     :   0.8538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9916  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6260
   Biowin6 (MITI Non-Linear Model):   0.7101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0192
 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):  0.132 Pa (0.000992 mm Hg)
  Log Koa (Koawin est  ): 8.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-005 
       Octanol/air (Koa) model:  8.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000819 
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.00681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8957 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.27
      Log Koc:  1.451 

 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 = 0.081 (BCF = 1.205)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.453E+006  hours   (2.689E+005 days)
    Half-Life from Model Lake :  7.04E+007  hours   (2.933E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00261         6.13         1000       
   Water     34.5            360          1000       
   Soil      65.4            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 609 hr

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