ChemSpider 2D Image | (Methylsulfanyl)[(S)-methylsulfinyl]methane | C3H8OS2

(Methylsulfanyl)[(S)-methylsulfinyl]methane

  • Molecular FormulaC3H8OS2
  • Average mass124.225 Da
  • Monoisotopic mass124.001656 Da
  • ChemSpider ID7822394
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(Methylsulfanyl)[(S)-methylsulfinyl]methan [German] [ACD/IUPAC Name]
(Methylsulfanyl)[(S)-methylsulfinyl]methane [ACD/IUPAC Name]
(Méthylsulfanyl)[(S)-méthylsulfinyl]méthane [French] [ACD/IUPAC Name]
Methane, [(S)-(1S)-methylsulfinyl](methylthio)- [ACD/Index Name]
(Methylsulfinyl)(methylthio)methane
33577-16-1 [RN]
DSS
Methane, (methylsulfinyl)(methylthio)- [ACD/Index Name]
METHYL METHYLSULFINYLMETHYL SULFIDE
MMTS

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

ZINC01731100 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 257.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 121.4±22.6 °C
Index of Refraction: 1.560
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.61
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.26
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.26
Polar Surface Area: 62 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 101.5±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.213  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.535e+004
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.290E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -7.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.7764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9247  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3928
   Biowin6 (MITI Non-Linear Model):   0.3562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  26.1 Pa (0.196 mm Hg)
  Log Koa (Koawin est  ): 7.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  2.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-006 
       Mackay model           :  9.18E-006 
       Octanol/air (Koa) model:  0.00173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.6462 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.72
      Log Koc:  1.196 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+006  hours   (5.14E+004 days)
    Half-Life from Model Lake : 1.346E+007  hours   (5.607E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0118          2.13         1000       
   Water     38.4            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 570 hr




                    

Click to predict properties on the Chemicalize site






Advertisement