ChemSpider 2D Image | 3304 | C5H12S

3304

  • Molecular FormulaC5H12S
  • Average mass104.214 Da
  • Monoisotopic mass104.065971 Da
  • ChemSpider ID453431

More details:






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

2084-18-6 [RN]
218-223-9 [EINECS]
2-Butanethiol, 3-methyl- [ACD/Index Name]
3304
3-Methyl-2-butane thiol
3-Methyl-2-butanethiol [ACD/IUPAC Name]
3-Méthyl-2-butanethiol [French] [ACD/IUPAC Name]
3-Methyl-2-butanthiol [German] [ACD/IUPAC Name]
3-Methylbutane-2-thiol
MFCD00039648 [MDL number]
More...

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

JE3PR84J0B [DBID]
UNII:JE3PR84J0B [DBID]
FEMA No. 3304 [DBID]
W330418_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with repulsive, mercaptan-like odour Food and Agriculture Organization of the United Nations 3-Methyl-2-butanethiol
    • Safety:

      11-20/22-36/37/38 Alfa Aesar B22330
      3 Alfa Aesar B22330
      9-16-26-37 Alfa Aesar B22330
      Danger Alfa Aesar B22330
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B22330
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B22330
      H225-H302-H332-H315-H319-H335 Alfa Aesar B22330
      P210-P261-P280g-P305+P351+P338-P403+P233 Alfa Aesar B22330
  • Gas Chromatography
    • Retention Index (Kovats):

      694 (estimated with error: 46) NIST Spectra mainlib_1283
      773 (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: 2084186; 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: 2084186; 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
      978 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 2084186; 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):

      743 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 2084186; Active phase: DC-200; Carrier gas: Argon; Data type: Normal alkane RI; Authors: Leppin, E.; Gollnick, K.; Schomburg, G., Gas chromatographic identification of isomeric mercaptans, Chromatographia, 2, 1969, 535-540.) 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: 103.8±8.0 °C at 760 mmHg
Vapour Pressure: 36.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.9±3.0 kJ/mol
Flash Point: 8.9±18.6 °C
Index of Refraction: 1.438
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.55
ACD/KOC (pH 5.5): 421.05
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.54
ACD/KOC (pH 7.4): 420.90
Polar Surface Area: 39 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 23.7±3.0 dyne/cm
Molar Volume: 125.9±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -87.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  33.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  692.3
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  722.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.695E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -0.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.069
      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)    :   0.3020
   Biowin6 (MITI Non-Linear Model):   0.3489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2657
 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):  4.27E+003 Pa (32 mm Hg)
  Log Koa (Koawin est  ): 3.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-010 
       Octanol/air (Koa) model:  2.88E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.54E-008 
       Mackay model           :  5.62E-008 
       Octanol/air (Koa) model:  2.3E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0004 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.08E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 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 = 1.297 (BCF = 19.82)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.00812 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.115  hours
    Half-Life from Model Lake :      97.76  hours   (4.073 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.67  percent
    Total to Air:               74.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.75            4.75         1000       
   Water     59.4            360          1000       
   Soil      35.4            720          1000       
   Sediment  0.479           3.24e+003    0          
     Persistence Time: 106 hr




                    

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