ChemSpider 2D Image | Allyl 1-(methylthio)ethyl disulphide | C6H12S3

Allyl 1-(methylthio)ethyl disulphide

  • Molecular FormulaC6H12S3
  • Average mass180.355 Da
  • Monoisotopic mass180.010117 Da
  • ChemSpider ID4934395

More details:

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

195203-59-9 [RN]
3-{[1-(Methylsulfanyl)ethyl]disulfanyl}-1-propen [German] [ACD/IUPAC Name]
3-{[1-(Methylsulfanyl)ethyl]disulfanyl}-1-propene [ACD/IUPAC Name]
3-{[1-(Méthylsulfanyl)éthyl]disulfanyl}-1-propène [French] [ACD/IUPAC Name]
Allyl 1-(methylthio)ethyl disulphide
Disulfide, 1-(methylthio)ethyl 2-propen-1-yl [ACD/Index Name]
Disulfide, 1-(methylthio)ethyl 2-propenyl
1-(Methylthio)ethyl 2-propenyl disulfide
3-{[1-(methylsulfanyl)ethyl]disulfanyl}prop-1-ene
Allyl 1-(methylthio)ethyl disulfide

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 209.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 71.0±22.4 °C
Index of Refraction: 1.562
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 241.05
ACD/KOC (pH 5.5): 1764.91
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 241.05
ACD/KOC (pH 7.4): 1764.91
Polar Surface Area: 76 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 165.0±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0421  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  96.94
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -3.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6617
   Biowin2 (Non-Linear Model)     :   0.6101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8006  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1938
   Biowin6 (MITI Non-Linear Model):   0.0974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3165
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8327
     BioHC Half-Life (days)     :   6.8025

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.4 Pa (0.0405 mm Hg)
  Log Koa (Koawin est  ): 6.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E-007 
       Octanol/air (Koa) model:  4.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.01E-005 
       Mackay model           :  4.44E-005 
       Octanol/air (Koa) model:  3.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 379.5429 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.290 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  820.7
      Log Koc:  2.914 

 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 = 1.782 (BCF = 60.53)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.16  hours   (1.507 days)
    Half-Life from Model Lake :      507.1  hours   (21.13 days)

 Removal In Wastewater Treatment:
    Total removal:               9.16  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.87  percent
    Total to Air:                1.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0751          0.657        1000       
   Water     24              360          1000       
   Soil      75.3            720          1000       
   Sediment  0.61            3.24e+003    0          
     Persistence Time: 449 hr

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