ChemSpider 2D Image | METHYL 4-(METHYLTHIO)BUTYRATE | C6H12O2S

METHYL 4-(METHYLTHIO)BUTYRATE

  • Molecular FormulaC6H12O2S
  • Average mass148.223 Da
  • Monoisotopic mass148.055801 Da
  • ChemSpider ID58888

More details:






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

258-328-7 [EINECS]
4-(Méthylsulfanyl)butanoate de méthyle [French] [ACD/IUPAC Name]
53053-51-3 [RN]
Butanoic acid, 4-(methylthio)-, methyl ester [ACD/Index Name]
Methyl 4-(methylsulfanyl)butanoate [ACD/IUPAC Name]
Methyl 4-(methylthio)butanoate
METHYL 4-(METHYLTHIO)BUTYRATE
Methyl γ-(methylthio)butyrate
Methyl-4-(methylsulfanyl)butanoat [German] [ACD/IUPAC Name]
4-(methylthio)butanoic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36I1Z35638 [DBID]
FEMA No. 3412 [DBID]
UNII:36I1Z35638 [DBID]
UNII-36I1Z35638 [DBID]
ZINC02020097 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1036 (estimated with error: 89) NIST Spectra mainlib_107783
    • Retention Index (Normal Alkane):

      1098 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; Start time: 5 min; CAS no: 53053513; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Buttery, R.G.; Teranishi, R.; Flath, R.A.; Guntert, M., Identification of additional pineapple volatiles, J. Agric. Food Chem., 39(10), 1991, 1848-1851.) NIST Spectra nist ri
      1636 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 200 C; CAS no: 53053513; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Vernin, G.; Metzger, J.; Boniface, C.; Murello, M.-H.; Siouffi, A.; Larice, J.-L.; Parkanyi, C., Kinetics and thermal degradation of the fructose-methionine Amadori intermediates. GC-MS/SPECMA data bank identification of volatile aroma compounds, Carbohyd. Res., 230, 1992, 15-29.) NIST Spectra nist ri
      1617 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 180 C; End time: 25 min; Start time: 4 min; CAS no: 53053513; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Buttery, R.G.; Teranishi, R.; Flath, R.A.; Guntert, M., Identification of additional pineapple volatiles, J. Agric. Food Chem., 39(10), 1991, 1848-1851.) 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: 201.2±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: 83.9±0.0 °C
Index of Refraction: 1.459
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.51
ACD/KOC (pH 5.5): 224.32
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.51
ACD/KOC (pH 7.4): 224.32
Polar Surface Area: 52 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 145.0±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.65  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4534
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4395.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-006  atm-m3/mole
   Group Method:   1.09E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.796E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -3.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8512
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0118  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8628  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7640
   Biowin6 (MITI Non-Linear Model):   0.8829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9268
 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):  78.9 Pa (0.592 mm Hg)
  Log Koa (Koawin est  ): 5.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8E-008 
       Octanol/air (Koa) model:  5.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-006 
       Mackay model           :  3.04E-006 
       Octanol/air (Koa) model:  4.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7084 E-12 cm3/molecule-sec
      Half-Life =     0.780 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.3
      Log Koc:  1.605 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.410 (BCF = 2.572)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      655.2  hours   (27.3 days)
    Half-Life from Model Lake :       7250  hours   (302.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            18.7         1000       
   Water     38.3            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 392 hr




                    

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