ChemSpider 2D Image | 2-(Methylthio)acetaldehyde | C3H6OS

2-(Methylthio)acetaldehyde

  • Molecular FormulaC3H6OS
  • Average mass90.144 Da
  • Monoisotopic mass90.013931 Da
  • ChemSpider ID9063092

More details:






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

(Methylmercapto)acetaldehyde [ACD/IUPAC Name]
(Methylsulfanyl)acetaldehyd [German] [ACD/IUPAC Name]
(Methylsulfanyl)acetaldehyde [ACD/IUPAC Name]
(Méthylsulfanyl)acétaldéhyde [French] [ACD/IUPAC Name]
(Methylthio)acetaldehyde
2-(Methylmercapto)acetaldehyde
2-(Methylthio)acetaldehyde [ACD/IUPAC Name]
23328-62-3 [RN]
245-587-6 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F0NVN68DIT [DBID]
UNII:F0NVN68DIT [DBID]
UNII-F0NVN68DIT [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1267 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 23328623; Active phase: CP Wax 52 CB; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D., Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines, J. Agric. Food Chem., 57(2), 2009, 591-598.) NIST Spectra nist ri
      1293 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 23328623; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rossner, J.; Kubec, R.; Velisek, J.; Davidek, J., Formation of aldehydes from S-alk(en)ylcysteines and their sulfoxides, Eur. Food Res. Technol., 215, 2002, 124-130.) NIST Spectra nist ri
      1270 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 190 C; End time: 10 min; Start time: 3 min; CAS no: 23328623; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubec, R.; Drhova, V.; Velisek, J., Thermal degradation of S-methylcysteine and its sulfoxide-important flavor precursors of Bassica and Allium vegetables, J. Agric. Food Chem., 46, 1998, 4334-4340.) NIST Spectra nist ri
    • Retention Index (Linear):

      1250 (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: 23328623; 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: 120.9±23.0 °C at 760 mmHg
Vapour Pressure: 14.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.9±3.0 kJ/mol
Flash Point: 30.5±8.3 °C
Index of Refraction: 1.453
Molar Refractivity: 24.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.19
ACD/KOC (pH 5.5): 61.10
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.19
ACD/KOC (pH 7.4): 61.10
Polar Surface Area: 42 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 89.3±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.454e+005
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2536e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.483E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -4.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9893
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0223  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9143  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9052
   Biowin6 (MITI Non-Linear Model):   0.9575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9051
 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):  1.29E+003 Pa (9.64 mm Hg)
  Log Koa (Koawin est  ): 4.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-009 
       Octanol/air (Koa) model:  6.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.43E-008 
       Mackay model           :  1.87E-007 
       Octanol/air (Koa) model:  5.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9846 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.36E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.096
      Log Koc:  0.707 

 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: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      768.7  hours   (32.03 days)
    Half-Life from Model Lake :       8466  hours   (352.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            8.86         1000       
   Water     47.3            360          1000       
   Soil      51.5            720          1000       
   Sediment  0.0871          3.24e+003    0          
     Persistence Time: 348 hr




                    

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