ChemSpider 2D Image | 1-(Methylthio)-3-pentanone | C6H12OS

1-(Methylthio)-3-pentanone

  • Molecular FormulaC6H12OS
  • Average mass132.224 Da
  • Monoisotopic mass132.060883 Da
  • ChemSpider ID455538

More details:






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

1-(Methylsulfanyl)-3-pentanon [German] [ACD/IUPAC Name]
1-(Methylsulfanyl)-3-pentanone [ACD/IUPAC Name]
1-(Méthylsulfanyl)-3-pentanone [French] [ACD/IUPAC Name]
1-(Methylsulfanyl)pentan-3-one
1-(Methylthio)-3-pentanone
3-Pentanone, 1-(methylthio)- [ACD/Index Name]
66735-69-1 [RN]
1-(methylthio)pentan-3-one
1-methylsulfanylpentan-3-one
1-methylthio-3-pentanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1D904C7W5B [DBID]
UNII:1D904C7W5B [DBID]
UNII-1D904C7W5B [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1004 (estimated with error: 89) NIST Spectra mainlib_99486
    • Retention Index (Normal Alkane):

      1045 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 40 min; CAS no: 66735691; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Valette, L.; Fernandez, X.; Poulain, S.; Loiseau, A.-M.; Lizzani-Cuvelier, L.; Levieil, R.; Restier, L., Volatile constituents from Romanesco cauliflower, Food Chem., 80, 2003, 353-358.) NIST Spectra nist ri
      1052 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 66735691; Active phase: DB-1; Data type: Normal alkane RI; Authors: Buttery, R.G.; Teranishi, R.; Flath, R.A.; Ling, L.C., Identification of additional tomato paste volatiles, J. Agric. Food Chem., 38(3), 1990, 792-795.) NIST Spectra nist ri
      1593 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 66735691; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri
    • Retention Index (Linear):

      1080 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 66735691; Active phase: CP Sil 8 CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      1588 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 66735691; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      1570 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 66735691; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 200.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 78.0±8.3 °C
Index of Refraction: 1.459
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.19
ACD/KOC (pH 5.5): 156.82
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.19
ACD/KOC (pH 7.4): 156.82
Polar Surface Area: 42 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 138.7±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.881  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.748e+004
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-007  atm-m3/mole
   Group Method:   3.70E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.768E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -4.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6914
   Biowin2 (Non-Linear Model)     :   0.6633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8845  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5856
   Biowin6 (MITI Non-Linear Model):   0.7046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3630
 Ready Biodegradability Prediction:   YES

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 (0.801 mm Hg)
  Log Koa (Koawin est  ): 5.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-008 
       Octanol/air (Koa) model:  4.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-006 
       Mackay model           :  2.25E-006 
       Octanol/air (Koa) model:  3.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2656 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  25.16
      Log Koc:  1.401 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1821  hours   (75.86 days)
    Half-Life from Model Lake : 1.996E+004  hours   (831.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.912           7.72         1000       
   Water     44.2            360          1000       
   Soil      54.8            720          1000       
   Sediment  0.086           3.24e+003    0          
     Persistence Time: 366 hr




                    

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