ChemSpider 2D Image | 1-[(2-Methyl-2-propanyl)sulfanyl]acetone | C7H14OS

1-[(2-Methyl-2-propanyl)sulfanyl]acetone

  • Molecular FormulaC7H14OS
  • Average mass146.251 Da
  • Monoisotopic mass146.076538 Da
  • ChemSpider ID9598545

More details:

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

1-[(2-Methyl-2-propanyl)sulfanyl]aceton [German] [ACD/IUPAC Name]
1-[(2-Methyl-2-propanyl)sulfanyl]acetone [ACD/IUPAC Name]
1-[(2-Méthyl-2-propanyl)sulfanyl]acétone [French] [ACD/IUPAC Name]
2-Propanone, 1-[(1,1-dimethylethyl)thio]- [ACD/Index Name]
1-(t-Butylthio)propan-2-one
1-(tert-butylsulfanyl)propan-2-one
1-(TERT-BUTYLTHIO)PROPAN-2-ONE
1-[(1,1-Dimethylethyl)thio]-2-propanone
85591-55-5 [RN]
MFCD12145874 [MDL number]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 182.7±23.0 °C at 760 mmHg
    Vapour Pressure: 0.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.9±3.0 kJ/mol
    Flash Point: 56.5±8.3 °C
    Index of Refraction: 1.459
    Molar Refractivity: 42.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.39
    ACD/KOC (pH 5.5): 290.60
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.39
    ACD/KOC (pH 7.4): 290.60
    Polar Surface Area: 42 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 29.4±3.0 dyne/cm
    Molar Volume: 155.2±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.88  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7241
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9381.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.339E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -4.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5008
   Biowin2 (Non-Linear Model)     :   0.2237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5135
   Biowin6 (MITI Non-Linear Model):   0.5108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1823
 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):  107 Pa (0.8 mm Hg)
  Log Koa (Koawin est  ): 5.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-008 
       Octanol/air (Koa) model:  7.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-006 
       Mackay model           :  2.25E-006 
       Octanol/air (Koa) model:  6.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7677 E-12 cm3/molecule-sec
      Half-Life =     1.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.73
      Log Koc:  1.458 

 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 = 0.235 (BCF = 1.716)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      572.2  hours   (23.84 days)
    Half-Life from Model Lake :       6344  hours   (264.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.73            33           1000       
   Water     45.6            900          1000       
   Soil      52.6            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 647 hr

    Click to predict properties on the Chemicalize site


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