ChemSpider 2D Image | (Methylthio)methanethiol | C2H6S2

(Methylthio)methanethiol

  • Molecular FormulaC2H6S2
  • Average mass94.199 Da
  • Monoisotopic mass93.991089 Da
  • ChemSpider ID109107

More details:

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

(Methylsulfanyl)methanethiol [ACD/IUPAC Name]
(Méthylsulfanyl)méthanethiol [French] [ACD/IUPAC Name]
(Methylsulfanyl)methanthiol [German] [ACD/IUPAC Name]
(Methylthio)methanethiol
1-(Methylthio)methanethiol
29414-47-9 [RN]
METHANETHIOL, (METHYLTHIO)-
Methanethiol, 1-(methylthio)- [ACD/Index Name]
Methylsulfanylmethanethiol
METHYLTHIOMETHYLMERCAPTAN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W4XPB1I3RA [DBID]
UNII:W4XPB1I3RA [DBID]
UNII-W4XPB1I3RA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 124.8±23.0 °C at 760 mmHg
Vapour Pressure: 15.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 29.3±22.6 °C
Index of Refraction: 1.520
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.34
ACD/KOC (pH 5.5): 172.25
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.23
ACD/KOC (pH 7.4): 170.23
Polar Surface Area: 64 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 89.6±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.226e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7559.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.236E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -2.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.8417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9910  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4818
   Biowin6 (MITI Non-Linear Model):   0.5635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  1.39E+003 Pa (10.4 mm Hg)
  Log Koa (Koawin est  ): 3.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-009 
       Octanol/air (Koa) model:  1.56E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-008 
       Mackay model           :  1.73E-007 
       Octanol/air (Koa) model:  1.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.0854 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.36  hours
    Half-Life from Model Lake :      314.4  hours   (13.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                1.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.562           2.79         1000       
   Water     46.1            360          1000       
   Soil      53.3            720          1000       
   Sediment  0.0901          3.24e+003    0          
     Persistence Time: 302 hr

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