ChemSpider 2D Image | 2-(Isobutylsulfanyl)ethanethiol | C6H14S2

2-(Isobutylsulfanyl)ethanethiol

  • Molecular FormulaC6H14S2
  • Average mass150.305 Da
  • Monoisotopic mass150.053696 Da
  • ChemSpider ID458154

More details:

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

2-(Isobutylsulfanyl)ethanethiol [ACD/IUPAC Name]
2-(Isobutylsulfanyl)éthanethiol [French] [ACD/IUPAC Name]
2-(Isobutylsulfanyl)ethanthiol [German] [ACD/IUPAC Name]
Ethanethiol, 2-[(2-methylpropyl)thio]- [ACD/Index Name]
10160-80-2 [RN]
5-Methyl-3-thia-1-hexanethiol
MFCD23821398

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

Density: 1.0±0.1 g/cm3
Boiling Point: 203.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 77.1±22.6 °C
Index of Refraction: 1.498
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.30
ACD/KOC (pH 5.5): 873.93
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.94
ACD/KOC (pH 7.4): 870.44
Polar Surface Area: 64 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 156.0±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.354  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  336.6
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-005  atm-m3/mole
   Group Method:   3.46E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.080E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -2.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6760
   Biowin2 (Non-Linear Model)     :   0.7057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8670  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3634
   Biowin6 (MITI Non-Linear Model):   0.3576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5891
 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):  43.2 Pa (0.324 mm Hg)
  Log Koa (Koawin est  ): 5.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-008 
       Octanol/air (Koa) model:  3.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.51E-006 
       Mackay model           :  5.56E-006 
       Octanol/air (Koa) model:  3.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8032 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.03E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  424.8
      Log Koc:  2.628 

 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 = 1.420 (BCF = 26.32)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:         22  hours
    Half-Life from Model Lake :      342.8  hours   (14.28 days)

 Removal In Wastewater Treatment:
    Total removal:               5.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  percent
    Total to Air:                1.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.478           4.02         1000       
   Water     24.9            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.264           3.24e+003    0          
     Persistence Time: 432 hr

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