2-(Methylthio)butane C5H12S structure

C5H12S structure
Molecular Formula C5H12S
Average mass 104.214 Da
Density 0.8±0.1 g/cm3
Boiling Point 109.3±8.0 °C at 760 mmHg
Flash Point 5.0±10.8 °C
Molar Refractivity 33.2±0.3 cm3
Polarizability 13.1±0.5 10-24cm3
Surface Tension 24.5±3.0 dyne/cm
Molar Volume 125.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      705 (estimated with error: 46) NIST Spectra mainlib_1292
      780 (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: 10359645; 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.) NIST Spectra nist ri
      784 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 110 C; CAS no: 10359645; Active phase: Apiezon L; Data type: Kovats RI; Authors: Martinu, V.; Janak, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 52, 1970, 69-75.) NIST Spectra nist ri
      790 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 10359645; Active phase: Apiezon L; Data type: Kovats RI; Authors: Martinu, V.; Janak, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 52, 1970, 69-75.) NIST Spectra nist ri
      796 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 10359645; Active phase: Apiezon L; Data type: Kovats RI; Authors: Martinu, V.; Janak, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 52, 1970, 69-75.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      773 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 10359645; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds, Zh. Anal. Khim. (Rus.), 53(1), 1998, 43-49, In original 43-49.) NIST Spectra nist ri
      777.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 ft; Column type: Packed; CAS no: 10359645; Active phase: SE-30; Substrate: Chromosorb P; Data type: Normal alkane RI; Authors: Holloway, C.J.; Tegtmeier, F.; Brunner, G.; Trautschold, I., Gas Chromatographic Method for the Quantitative Assay of Alkane Thiol S-Methyltransferase, J. Chromatogr., 202, 1980, 423-429.) NIST Spectra nist ri
      780 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 10359645; Active phase: Apiezon M; Data type: Normal alkane RI; Authors: Liu, L.; Cao, C.-Z.; Xie, B.; Zou, L.-K., Research of QSSR on chromatography retention index of sulfides and mercaptans, Journal of Hunan University of Science and Technology, 20(4), 2005, 74-80.) NIST Spectra nist ri
      805 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 100 m; Column type: Capillary; CAS no: 10359645; Active phase: SE-52; Data type: Normal alkane RI; Authors: van Langenhove, H.; Schamp, N., Identification of Volatiles in the Head Space of Acid-Treated Phosphate Rock by Gas Chromatography-Mass Spectromety, J. Chromatogr., 351, 1986, 65-75.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 109.3±8.0 °C at 760 mmHg
Vapour Pressure: 29.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.4±3.0 kJ/mol
Flash Point: 5.0±10.8 °C
Index of Refraction: 1.442
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.09
ACD/KOC (pH 5.5): 531.66
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.09
ACD/KOC (pH 7.4): 531.66
Polar Surface Area: 25 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 24.5±3.0 dyne/cm
Molar Volume: 125.4±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) = 2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 102.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): -80.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 33.6 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1188
 log Kow used: 2.32 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1375.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.84E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.878E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.32 (KowWin est)
 Log Kaw used: -1.124 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.444
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6979
 Biowin2 (Non-Linear Model) : 0.8218
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9689 (weeks )
 Biowin4 (Primary Survey Model) : 3.6974 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4021
 Biowin6 (MITI Non-Linear Model): 0.4763
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4575
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6229
 BioHC Half-Life (days) : 4.1967

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.25E+003 Pa (31.9 mm Hg)
 Log Koa (Koawin est ): 3.444
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.05E-010 
 Octanol/air (Koa) model: 6.82E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.55E-008 
 Mackay model : 5.64E-008 
 Octanol/air (Koa) model: 5.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.8565 E-12 cm3/molecule-sec
 Half-Life = 0.468 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.616 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 4.1E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 130.8
 Log Koc: 2.117 

 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 = 1.086 (BCF = 12.18)
 log Kow used: 2.32 (estimated)

 Volatilization from Water:
 Henry LC: 0.00184 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.367 hours
 Half-Life from Model Lake : 100.5 hours (4.188 days)

 Removal In Wastewater Treatment:
 Total removal: 43.92 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.79 percent
 Total to Air: 42.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.54 11.2 1000 
 Water 42.8 360 1000 
 Soil 50.4 720 1000 
 Sediment 0.227 3.24e+003 0 
 Persistence Time: 156 hr




 

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