ChemSpider 2D Image | Methoxymethanethiol | C2H6OS

Methoxymethanethiol

  • Molecular FormulaC2H6OS
  • Average mass78.133 Da
  • Monoisotopic mass78.013931 Da
  • ChemSpider ID8116354

More details:

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

Methanethiol, 1-methoxy- [ACD/Index Name]
Methanethiol, methoxy-
Methoxymethanethiol [ACD/IUPAC Name]
Méthoxyméthanethiol [French] [ACD/IUPAC Name]
Methoxymethanthiol [German] [ACD/IUPAC Name]
88798-43-0 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 73.9±23.0 °C at 760 mmHg
Vapour Pressure: 122.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.2±3.0 kJ/mol
Flash Point: -1.5±22.6 °C
Index of Refraction: 1.425
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.62
ACD/KOC (pH 5.5): 69.25
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.61
ACD/KOC (pH 7.4): 68.98
Polar Surface Area: 48 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 82.0±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  84.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  73.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.291e+005
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.483e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.861E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -2.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3630
   Biowin2 (Non-Linear Model)     :   0.1780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0178  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5310
   Biowin6 (MITI Non-Linear Model):   0.6484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5253
 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):  9.45E+003 Pa (70.9 mm Hg)
  Log Koa (Koawin est  ): 2.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-010 
       Octanol/air (Koa) model:  2.01E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-008 
       Mackay model           :  2.54E-008 
       Octanol/air (Koa) model:  1.61E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.7693 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.84E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.383
      Log Koc:  0.377 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.81  hours
    Half-Life from Model Lake :      268.5  hours   (11.19 days)

 Removal In Wastewater Treatment:
    Total removal:               3.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                1.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.718           3.3          1000       
   Water     49.1            360          1000       
   Soil      50.1            720          1000       
   Sediment  0.0907          3.24e+003    0          
     Persistence Time: 286 hr

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