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Search term: MF = 'C_{6}H_{14}OS_{2}'
ChemSpider 2D Image | ({[(Ethylsulfanyl)methoxy]methyl}sulfanyl)ethane | C6H14OS2

({[(Ethylsulfanyl)methoxy]methyl}sulfanyl)ethane

  • Molecular FormulaC6H14OS2
  • Average mass166.305 Da
  • Monoisotopic mass166.048599 Da
  • ChemSpider ID482078

More details:

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

({[(Ethylsulfanyl)methoxy]methyl}sulfanyl)ethan [German] [ACD/IUPAC Name]
({[(Ethylsulfanyl)methoxy]methyl}sulfanyl)ethane [ACD/IUPAC Name]
({[(Éthylsulfanyl)méthoxy]méthyl}sulfanyl)éthane [French] [ACD/IUPAC Name]
1-(([(Ethylsulfanyl)methoxy]methyl)sulfanyl)ethane
Ethane, 1,1'-[oxybis(methylenethio)]bis- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 208.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 80.0±23.2 °C
Index of Refraction: 1.500
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 41.05
ACD/KOC (pH 5.5): 497.06
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 41.05
ACD/KOC (pH 7.4): 497.06
Polar Surface Area: 60 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 161.9±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.127  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5785
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5695.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.804E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -5.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3210
   Biowin2 (Non-Linear Model)     :   0.0583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8230  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4174
   Biowin6 (MITI Non-Linear Model):   0.3485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5236
 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):  15.7 Pa (0.118 mm Hg)
  Log Koa (Koawin est  ): 6.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-007 
       Octanol/air (Koa) model:  5.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-006 
       Mackay model           :  1.53E-005 
       Octanol/air (Koa) model:  4.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.1844 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.86
      Log Koc:  1.706 

 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 = 0.241 (BCF = 1.743)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4366  hours   (181.9 days)
    Half-Life from Model Lake : 4.773E+004  hours   (1989 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.297           2.39         1000       
   Water     41.2            360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0873          3.24e+003    0          
     Persistence Time: 376 hr

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