ChemSpider 2D Image | 2-Methyl-1-(methylsulfanyl)-1-propene | C5H10S

2-Methyl-1-(methylsulfanyl)-1-propene

  • Molecular FormulaC5H10S
  • Average mass102.198 Da
  • Monoisotopic mass102.050323 Da
  • ChemSpider ID454781

More details:






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

1-Propene, 2-methyl-1-(methylthio)- [ACD/Index Name]
2-Methyl-1-(methylsulfanyl)-1-propen [German] [ACD/IUPAC Name]
2-Methyl-1-(methylsulfanyl)-1-propene [ACD/IUPAC Name]
2-Méthyl-1-(méthylsulfanyl)-1-propène [French] [ACD/IUPAC Name]
2-Methyl-1-(methylsulfanyl)prop-1-ene
Methyl 2-methylprop-1-en-1-yl sulfide
52101-04-9 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 127.0±9.0 °C at 760 mmHg
Vapour Pressure: 13.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.0±3.0 kJ/mol
Flash Point: 23.1±15.4 °C
Index of Refraction: 1.471
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.22
ACD/KOC (pH 5.5): 340.69
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.22
ACD/KOC (pH 7.4): 340.69
Polar Surface Area: 25 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 118.5±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -78.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  783.3
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.987E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -0.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4155
   Biowin6 (MITI Non-Linear Model):   0.4163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5238
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2589
     BioHC Half-Life (days)     :   1.8150

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.17E+003 Pa (16.3 mm Hg)
  Log Koa (Koawin est  ): 3.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-009 
       Octanol/air (Koa) model:  3.85E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-008 
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  3.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.9328 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.427 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 8.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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 = 1.254 (BCF = 17.96)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.00541 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.141  hours
    Half-Life from Model Lake :      97.21  hours   (4.051 days)

 Removal In Wastewater Treatment:
    Total removal:              68.55  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:               66.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.54            1.61         1000       
   Water     55.7            360          1000       
   Soil      42.4            720          1000       
   Sediment  0.414           3.24e+003    0          
     Persistence Time: 114 hr




                    

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