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ChemSpider 2D Image | MFCD00040027 | C5H10S

MFCD00040027

  • Molecular FormulaC5H10S
  • Average mass102.198 Da
  • Monoisotopic mass102.050323 Da
  • ChemSpider ID126079

More details:






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

1-Propene, 2-methyl-3-(methylthio)- [ACD/Index Name]
2-Methyl-3-(methylsulfanyl)-1-propen [German] [ACD/IUPAC Name]
2-Methyl-3-(methylsulfanyl)-1-propene [ACD/IUPAC Name]
2-Méthyl-3-(méthylsulfanyl)-1-propène [French] [ACD/IUPAC Name]
2-Methyl-3-(methylthio)-1-propene
52326-10-0 [RN]
Methyl 2-methyl-2-propenyl sulfide
methyl 2-methyl-2-propenyl sulfide|METHYL 2-METHYLALLYL SULFIDE
MFCD00040027
2-methyl-3-(methylsulfanyl)prop-1-ene
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 115.4±9.0 °C at 760 mmHg
Vapour Pressure: 22.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.9±3.0 kJ/mol
Flash Point: 15.2±15.4 °C
Index of Refraction: 1.459
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.90
ACD/KOC (pH 5.5): 487.09
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.90
ACD/KOC (pH 7.4): 487.09
Polar Surface Area: 25 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 24.5±3.0 dyne/cm
Molar Volume: 119.9±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -79.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1221
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1368.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.852E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -1.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.489
      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)    :   0.4707
   Biowin6 (MITI Non-Linear Model):   0.5252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5559
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4155
     BioHC Half-Life (days)     :   2.6033

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.25E+003 Pa (24.4 mm Hg)
  Log Koa (Koawin est  ): 3.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-010 
       Octanol/air (Koa) model:  7.57E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.33E-008 
       Mackay model           :  7.38E-008 
       Octanol/air (Koa) model:  6.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5820 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.084 Hrs
   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): 5.35E-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 = 1.080 (BCF = 12.03)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.00162 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.397  hours
    Half-Life from Model Lake :        100  hours   (4.167 days)

 Removal In Wastewater Treatment:
    Total removal:              41.07  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:               39.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.24            3.53         1000       
   Water     43.1            360          1000       
   Soil      54.4            720          1000       
   Sediment  0.225           3.24e+003    0          
     Persistence Time: 156 hr




                    

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