ChemSpider 2D Image | 2-Butanethiol | C4H10S

2-Butanethiol

  • Molecular FormulaC4H10S
  • Average mass90.187 Da
  • Monoisotopic mass90.050323 Da
  • ChemSpider ID10120

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1-Methyl-1-propanethiol
208-165-2 [EINECS]
2-Butanethiol [ACD/Index Name] [ACD/IUPAC Name]
2-Butanethiol [French] [ACD/Index Name] [ACD/IUPAC Name]
2-Butanthiol [German] [ACD/IUPAC Name]
2-mercaptobutane
513-53-1 [RN]
Butane-2-thiol
MFCD00004865 [MDL number]
(±)-1-METHYL-1-PROPANETHIOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:Y2D731QBYN [DBID]
Y2D731QBYN [DBID]
102911_ALDRICH [DBID]
HSDB 1610 [DBID]
NSC 78417 [DBID]
NSC78417 [DBID]
W509434_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      658 (estimated with error: 46) NIST Spectra mainlib_231052, replib_725
      679 (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: 513531; 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: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 513531; Active phase: Apiezon M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri
      669.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 513531; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      672.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 513531; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      677.2 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 513531; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      688.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 513531; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      647 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 60 C; CAS no: 513531; Active phase: Squalane; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Zygmunt, B.; Staszewski, R., Retention index and gas chromatographic-mass spectrometric identification of thiols in liquified gas, Chem. Anal. (Warsaw), 26, 1981, 109-113.) NIST Spectra nist ri
      651 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 80 C; CAS no: 513531; Active phase: Squalane; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Zygmunt, B.; Staszewski, R., Retention index and gas chromatographic-mass spectrometric identification of thiols in liquified gas, Chem. Anal. (Warsaw), 26, 1981, 109-113.) NIST Spectra nist ri
      681 (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: 513531; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 7, 1974, 1519-1521, In original 1599-1601.) NIST Spectra nist ri
      887 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 513531; Active phase: PEG-20M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      656 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 513531; 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
      670.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 ft; Column type: Packed; CAS no: 513531; 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
      650 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 3.5 m; Column type: Packed; Heat rate: 8 K/min; Start T: 220 C; CAS no: 513531; Active phase: Porapack Q; Carrier gas: Helium; Substrate: Porapak Q; Data type: Normal alkane RI; Authors: Guevas A.P.; Tellez, J.V.G., Determination de mercaptanos de C2 a C4 an muestras gaseosas de hydrocarburos de C4 a C5 por chromatographia en fase vapor, Revista de Instituto Mexicano di Petroleo, 9(1), 1977, 85-88.) 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: 86.6±8.0 °C at 760 mmHg
Vapour Pressure: 74.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 30.6±0.0 kJ/mol
Flash Point: 21.1±0.0 °C
Index of Refraction: 1.435
Molar Refractivity: 28.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.47
ACD/KOC (pH 5.5): 363.08
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.46
ACD/KOC (pH 7.4): 362.97
Polar Surface Area: 39 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 23.7±3.0 dyne/cm
Molar Volume: 109.0±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  92.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  72.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -165 deg C
    BP  (exp database):  84.5 deg C
    VP  (exp database):  8.07E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1723
       log Kow used: 2.18 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1320 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1285.5 mg/L
    Wat Sol (Exper. database match) =  1320.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-003  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 7.26E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.979E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -0.528  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7046
   Biowin2 (Non-Linear Model)     :   0.8492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9999  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4434
   Biowin6 (MITI Non-Linear Model):   0.5722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5371
 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):  1.08E+004 Pa (80.7 mm Hg)
  Log Koa (Koawin est  ): 2.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-010 
       Octanol/air (Koa) model:  1.25E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-008 
       Mackay model           :  2.23E-008 
       Octanol/air (Koa) model:  1E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5957 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.62E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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 = 0.976 (BCF = 9.452)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.00726 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.046  hours
    Half-Life from Model Lake :      91.03  hours   (3.793 days)

 Removal In Wastewater Treatment:
    Total removal:              74.25  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.06  percent
    Total to Air:               73.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.56            6.42         1000       
   Water     70.4            360          1000       
   Soil      21.8            720          1000       
   Sediment  0.308           3.24e+003    0          
     Persistence Time: 89.4 hr




                    

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