ChemSpider 2D Image | 3282 | C4H8OS

3282

  • Molecular FormulaC4H8OS
  • Average mass104.171 Da
  • Monoisotopic mass104.029587 Da
  • ChemSpider ID55117

More details:






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

261-601-3 [EINECS]
3282
625-60-5 [RN]
Éthanethioate de S-éthyle [French] [ACD/IUPAC Name]
Ethanethioic acid, S-ethyl ester [ACD/Index Name]
Ethyl thioacetate
MFCD00015178 [MDL number]
S-Ethyl acetothioate
S-Ethyl ethanethioate [ACD/IUPAC Name]
S-Ethyl Thioacetate
More...

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

6E715F929W [DBID]
AI3-14852 [DBID]
AIDS095080 [DBID]
AIDS-095080 [DBID]
FEMA No. 3282 [DBID]
UNII:6E715F929W [DBID]
UNII-6E715F929W [DBID]
W328200_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      806 (estimated with error: 89) NIST Spectra mainlib_245141, replib_250128, replib_99459
      754 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 625605; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 625605; Active phase: Apiezon M; Substrate: Chromosorb W, AW/DMCS; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Aerov, A.F., Comparison of the retention indices and differential molar free energies of solution for thiolic and carboxylic esters on gas-chromatographic columns with various polarities, Izv. Akad. Nauk SSSR Ser. Khim., 10, 1981, 1877-1880, In original 2284-2288.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      749 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 33C (16.5min) =>2C/min => 160C => 20C/min => 200C (9min); CAS no: 625605; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Gijs, L.; Piraprez, G.; Perpete, P.; Spinnler, E.; Collin, S., Retention of sulfur flavours by food matrix and determination of sensorial data independent of the medium composition, Food Chem., 69, 2000, 319-330.) NIST Spectra nist ri
      756 (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: 2 K/min; Start T: 40 C; End T: 300 C; CAS no: 625605; Active phase: SE-54; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Weenen, H.; Koolhaas, W.E.; Apriyantono, A., Sulfur-containing volatiles of durian fruits (Durio zibethinus Murr.), J. Agric. Food Chem., 44, 1996, 3291-3293.) NIST Spectra nist ri
      767 (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: 2 K/min; Start T: 40 C; End T: 300 C; CAS no: 625605; Active phase: SE-54; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Weenen, H.; Koolhaas, W.E.; Apriyantono, A., Sulfur-containing volatiles of durian fruits (Durio zibethinus Murr.), J. Agric. Food Chem., 44, 1996, 3291-3293.) NIST Spectra nist ri
      1109 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.1 mm; Column length: 10 m; Column type: Capillary; Heat rate: 50 K/min; Start T: 40 C; End T: 240 C; End time: 2 min; Start time: 1.5 min; CAS no: 625605; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Chin, S.T.; Nazimah, S.A.H.; Quek, S.Y.; Che Man, Y.B.; Rahman, R.A.; Hashim, D.M., Analysis of volatile compounds from Malaysian durians (Durio zibethinus) using headspace SPME coupled to fast GC-MS, J. Food Comp. Anal., 20, 2007, 31-44.) NIST Spectra nist ri
    • Retention Index (Linear):

      1092 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 625605; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1080 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) => 6C/min=> 180C=>10C/min => 240C (10min); CAS no: 625605; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Huynh-Ba, T.; Matthey-Doret, W.; Fay, L.B.; Rhlid, R.B., Generation of thiols by biotransformation of cysteine-aldehyde conjugates with Baker's yeast, J. Agric. Food Chem., 51, 2003, 3629-3635.) 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: 116.4±9.0 °C at 760 mmHg
Vapour Pressure: 18.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 18.3±0.0 °C
Index of Refraction: 1.454
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.53
ACD/KOC (pH 5.5): 133.37
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.53
ACD/KOC (pH 7.4): 133.37
Polar Surface Area: 42 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 105.7±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.3  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  116.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.786e+004
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.003E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -2.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6980
   Biowin2 (Non-Linear Model)     :   0.8219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4525
   Biowin6 (MITI Non-Linear Model):   0.4967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  2.29E+003 Pa (17.2 mm Hg)
  Log Koa (Koawin est  ): 3.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-009 
       Octanol/air (Koa) model:  3.72E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-008 
       Mackay model           :  1.05E-007 
       Octanol/air (Koa) model:  2.97E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0987 E-12 cm3/molecule-sec
      Half-Life =     2.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.6E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.878
      Log Koc:  0.896 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.258  hours
    Half-Life from Model Lake :      175.7  hours   (7.32 days)

 Removal In Wastewater Treatment:
    Total removal:               5.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                4.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.52            50.4         1000       
   Water     45.6            360          1000       
   Soil      45.8            720          1000       
   Sediment  0.0876          3.24e+003    0          
     Persistence Time: 263 hr




                    

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