ChemSpider 2D Image | Ethyl methyl trisulfide | C3H8S3

Ethyl methyl trisulfide

  • Molecular FormulaC3H8S3
  • Average mass140.291 Da
  • Monoisotopic mass139.978806 Da
  • ChemSpider ID458019

More details:






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

1-Ethyl-3-methyltrisulfan [German] [ACD/IUPAC Name]
1-Ethyl-3-methyltrisulfane
1-Éthyl-3-méthyltrisulfane [French] [ACD/IUPAC Name]
2,3,4-Trithiahexane
2SSS1 [WLN]
31499-71-5 [RN]
Ethyl methyl trisulfide [ACD/IUPAC Name]
Ethyl methyl trisulphide
Trisulfane, 1-ethyl-3-methyl- [ACD/Index Name]
(Methylthio)disulfanylethane
More...

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

OIG918M987 [DBID]
UNII:OIG918M987 [DBID]
UNII-OIG918M987 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 201.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 78.0±19.7 °C
Index of Refraction: 1.580
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.86
ACD/KOC (pH 5.5): 828.85
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.86
ACD/KOC (pH 7.4): 828.85
Polar Surface Area: 76 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 120.0±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.404  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  799
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  986.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.333E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -0.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6808
   Biowin2 (Non-Linear Model)     :   0.7343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8892  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3451
   Biowin6 (MITI Non-Linear Model):   0.2581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5616
     BioHC Half-Life (days)     :   3.6442

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  49.2 Pa (0.369 mm Hg)
  Log Koa (Koawin est  ): 3.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-008 
       Octanol/air (Koa) model:  5.52E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-006 
       Mackay model           :  4.88E-006 
       Octanol/air (Koa) model:  4.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 458.5133 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.796 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.121 (BCF = 13.2)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.00249 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.487  hours
    Half-Life from Model Lake :      115.5  hours   (4.814 days)

 Removal In Wastewater Treatment:
    Total removal:              50.92  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:               49.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.45            0.56         1000       
   Water     49.2            360          1000       
   Soil      50              720          1000       
   Sediment  0.276           3.24e+003    0          
     Persistence Time: 133 hr




                    

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