ChemSpider 2D Image | 2-METHYL-1-METHYLTHIO-2-BUTENE | C6H12S

2-METHYL-1-METHYLTHIO-2-BUTENE

  • Molecular FormulaC6H12S
  • Average mass116.225 Da
  • Monoisotopic mass116.065971 Da
  • ChemSpider ID4515297

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Methyl-1-(methylsulfanyl)-2-buten [German] [ACD/IUPAC Name]
(2E)-2-Methyl-1-(methylsulfanyl)-2-butene [ACD/IUPAC Name]
(2E)-2-Méthyl-1-(méthylsulfanyl)-2-butène [French] [ACD/IUPAC Name]
2-Butene, 2-methyl-1-(methylthio)- [ACD/Index Name]
2-Butene, 2-methyl-1-(methylthio)-, (2E)- [ACD/Index Name]
2-Methyl-1-(methylthio)-2-butene
2-Methyl-1-(methylthio)but-2-ene
2-METHYL-1-METHYLTHIO-2-BUTENE
2UY1&1S1 [WLN]
89534-74-7 [RN]
More...

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

B81KIE20DF [DBID]
UNII:B81KIE20DF [DBID]
UNII-B81KIE20DF [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 143.5±9.0 °C at 760 mmHg
Vapour Pressure: 6.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 31.7±15.4 °C
Index of Refraction: 1.471
Molar Refractivity: 37.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.78
ACD/KOC (pH 5.5): 627.00
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.78
ACD/KOC (pH 7.4): 627.00
Polar Surface Area: 25 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 135.0±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  487.9
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  966.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.950E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -0.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4232
   Biowin6 (MITI Non-Linear Model):   0.4223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3253
     BioHC Half-Life (days)     :   2.1149

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  763 Pa (5.72 mm Hg)
  Log Koa (Koawin est  ): 3.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-009 
       Octanol/air (Koa) model:  1.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-007 
       Mackay model           :  3.15E-007 
       Octanol/air (Koa) model:  9.96E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.2180 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.320 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.28E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.3
      Log Koc:  2.382 

 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 = 1.398 (BCF = 25)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00253 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.35  hours
    Half-Life from Model Lake :      105.1  hours   (4.38 days)

 Removal In Wastewater Treatment:
    Total removal:              51.68  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.62  percent
    Total to Air:               48.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.284           0.515        1000       
   Water     35.9            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.362           3.24e+003    0          
     Persistence Time: 181 hr

Click to predict properties on the Chemicalize site


Advertisement