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Search term: MF = 'C_{6}H_{14}OS_{2}'
ChemSpider 2D Image | 2-[(2-Methyl-2-sulfanylpropyl)sulfanyl]ethanol | C6H14OS2

2-[(2-Methyl-2-sulfanylpropyl)sulfanyl]ethanol

  • Molecular FormulaC6H14OS2
  • Average mass166.305 Da
  • Monoisotopic mass166.048599 Da
  • ChemSpider ID8877573

More details:

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

2-[(2-Methyl-2-sulfanylpropyl)sulfanyl]ethanol [ACD/IUPAC Name]
2-[(2-Methyl-2-sulfanylpropyl)sulfanyl]ethanol [German] [ACD/IUPAC Name]
2-[(2-Méthyl-2-sulfanylpropyl)sulfanyl]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[(2-mercapto-2-methylpropyl)thio]- [ACD/Index Name]
219841-33-5 [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: 270.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.1±6.0 kJ/mol
Flash Point: 117.4±21.8 °C
Index of Refraction: 1.529
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.80
ACD/KOC (pH 5.5): 239.50
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.79
ACD/KOC (pH 7.4): 239.36
Polar Surface Area: 84 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 153.1±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00139  (Modified Grain method)
    Subcooled liquid VP: 0.00151 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):  5465
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5674.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.565E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -6.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6432
   Biowin2 (Non-Linear Model)     :   0.5105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7795  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5952
   Biowin6 (MITI Non-Linear Model):   0.6119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5534
 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):  0.201 Pa (0.00151 mm Hg)
  Log Koa (Koawin est  ): 8.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  3.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000538 
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.00268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6170 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.34
      Log Koc:  1.263 

 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 = 0.264 (BCF = 1.834)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.382E+005  hours   (9924 days)
    Half-Life from Model Lake : 2.598E+006  hours   (1.083E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0613          4.53         1000       
   Water     33.1            360          1000       
   Soil      66.7            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 584 hr

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