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ChemSpider 2D Image | 1-Methylthioethanethiol | C3H8S2

1-Methylthioethanethiol

  • Molecular FormulaC3H8S2
  • Average mass108.226 Da
  • Monoisotopic mass108.006737 Da
  • ChemSpider ID458123

More details:






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

1-(Methylsulfanyl)ethanethiol [ACD/IUPAC Name]
1-(Méthylsulfanyl)éthanethiol [French] [ACD/IUPAC Name]
1-(Methylsulfanyl)ethanthiol [German] [ACD/IUPAC Name]
1-Ethanethiol, 1-(methylthio)
1-Methylthioethanethiol
Ethanethiol, 1-(methylthio)- [ACD/Index Name]
1-(methylthio)ethanethiol
1-Methyl sulfanyl ethane thiol
1-methylsulfanyl-ethanethiol
1-Methylsulfanylethanethiol
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 132.9±23.0 °C at 760 mmHg
Vapour Pressure: 10.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 34.2±22.6 °C
Index of Refraction: 1.509
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.78
ACD/KOC (pH 5.5): 283.96
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.69
ACD/KOC (pH 7.4): 282.74
Polar Surface Area: 64 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 106.4±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8892
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4226.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -2.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6960
   Biowin2 (Non-Linear Model)     :   0.8134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9600  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3403
   Biowin6 (MITI Non-Linear Model):   0.3409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5111
 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):  912 Pa (6.84 mm Hg)
  Log Koa (Koawin est  ): 4.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E-009 
       Octanol/air (Koa) model:  3.09E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.19E-007 
       Mackay model           :  2.63E-007 
       Octanol/air (Koa) model:  2.47E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.4577 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.91E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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 = 0.286 (BCF = 1.932)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.52  hours
    Half-Life from Model Lake :      278.4  hours   (11.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                1.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.342           1.67         1000       
   Water     42.3            360          1000       
   Soil      57.3            720          1000       
   Sediment  0.0913          3.24e+003    0          
     Persistence Time: 309 hr




                    

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