ChemSpider 2D Image | 4,4-Bis(methylsulfanyl)-3-buten-2-one | C6H10OS2

4,4-Bis(methylsulfanyl)-3-buten-2-one

  • Molecular FormulaC6H10OS2
  • Average mass162.273 Da
  • Monoisotopic mass162.017303 Da
  • ChemSpider ID9118005

More details:

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

17649-86-4 [RN]
3-Buten-2-one, 4,4-bis(methylthio)- [ACD/Index Name]
4,4-Bis(methylsulfanyl)-3-buten-2-on [German] [ACD/IUPAC Name]
4,4-Bis(methylsulfanyl)-3-buten-2-one [ACD/IUPAC Name]
4,4-Bis(méthylsulfanyl)-3-butén-2-one [French] [ACD/IUPAC Name]
4,4-bis(methylsulfanyl)but-3-en-2-one
[17649-86-4] [RN]
4,4-Bis(methylthio)but-3-en-2-one
4,4-Bis-methylsulfanyl-but-3-en-2-one
4,4-di(methylmercapto)-3-buten-2-one
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 271.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 116.5±16.0 °C
    Index of Refraction: 1.539
    Molar Refractivity: 45.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.01
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.15
    ACD/KOC (pH 5.5): 169.70
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.15
    ACD/KOC (pH 7.4): 169.70
    Polar Surface Area: 68 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 146.1±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0509  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6720
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8275.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -5.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6771
   Biowin2 (Non-Linear Model)     :   0.5626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3546
   Biowin6 (MITI Non-Linear Model):   0.2247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1320
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.49 Pa (0.0487 mm Hg)
  Log Koa (Koawin est  ): 7.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62E-007 
       Octanol/air (Koa) model:  2.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.67E-005 
       Mackay model           :  3.7E-005 
       Octanol/air (Koa) model:  0.000213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.8336 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.472500 E-17 cm3/molecule-sec
      Half-Life =     2.425 Days (at 7E11 mol/cm3)
      Half-Life =     58.209 Hrs
   Fraction sorbed to airborne particulates (phi): 2.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.74
      Log Koc:  1.610 

 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 = 0.199 (BCF = 1.583)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.24E+004  hours   (933.3 days)
    Half-Life from Model Lake : 2.445E+005  hours   (1.019E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.249           2.91         1000       
   Water     39              360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0813          3.24e+003    0          
     Persistence Time: 427 hr

    Click to predict properties on the Chemicalize site


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