ChemSpider 2D Image | 3,3-Bis(methylthio)-2-butanone | C6H12OS2

3,3-Bis(methylthio)-2-butanone

  • Molecular FormulaC6H12OS2
  • Average mass164.289 Da
  • Monoisotopic mass164.032959 Da
  • ChemSpider ID152128

More details:

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

285-845-5 [EINECS]
2-Butanone, 3,3-bis(methylthio)- [ACD/Index Name]
3,3-Bis(methylsulfanyl)-2-butanon [German] [ACD/IUPAC Name]
3,3-Bis(methylsulfanyl)-2-butanone [ACD/IUPAC Name]
3,3-Bis(méthylsulfanyl)-2-butanone [French] [ACD/IUPAC Name]
3,3-Bis(methylthio)-2-butanone
85153-62-4 [RN]
3,3-Bis(methylsulfanyl)butan-2-one
3,3-bis(methylthio)butan-2-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 210.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 75.1±14.6 °C
Index of Refraction: 1.512
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: 2.20
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.86
ACD/KOC (pH 5.5): 240.16
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.86
ACD/KOC (pH 7.4): 240.16
Polar Surface Area: 68 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 152.7±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.138  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1840
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9687.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.621E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -6.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4922
   Biowin2 (Non-Linear Model)     :   0.1824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4104
   Biowin6 (MITI Non-Linear Model):   0.2877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2083
 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):  17.1 Pa (0.128 mm Hg)
  Log Koa (Koawin est  ): 8.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-007 
       Octanol/air (Koa) model:  5.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-006 
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  0.00422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1540 E-12 cm3/molecule-sec
      Half-Life =     1.738 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.44
      Log Koc:  1.537 

 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 = 0.698 (BCF = 4.992)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.002E+005  hours   (4175 days)
    Half-Life from Model Lake : 1.093E+006  hours   (4.555E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0738          41.7         1000       
   Water     26.8            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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