ChemSpider 2D Image | 2-Methyl-3-pentanethiol | C6H14S

2-Methyl-3-pentanethiol

  • Molecular FormulaC6H14S
  • Average mass118.240 Da
  • Monoisotopic mass118.081619 Da
  • ChemSpider ID452933

More details:

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

1-Ethyl-2-methylpropyl hydrosulfide
2-Methyl-3-pentanethiol [ACD/IUPAC Name]
2-Méthyl-3-pentanethiol [French] [ACD/IUPAC Name]
2-Methyl-3-pentanthiol [German] [ACD/IUPAC Name]
2-Methylpentane-3-thiol
3-Pentanethiol, 2-methyl- [ACD/Index Name]
(±)-2-Methyl-3-pentanethiol
1639-04-9 [RN]
5008-73-1 [RN]
ISOPROPYL N-PROPYL SULFIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      793 (estimated with error: 46) NIST Spectra mainlib_2061

    • Retention Index (Linear):

      881 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 14 min; Start time: 1 min; CAS no: 1639049; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Baloga, D.W.; Reineccius, G.A.; Miller, J.W., Characterization of ham flavor using an atomic emission detector, J. Agric. Food Chem., 38, 1990, 2021-2026.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 130.7±8.0 °C at 760 mmHg
Vapour Pressure: 11.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 23.8±18.6 °C
Index of Refraction: 1.442
Molar Refractivity: 37.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.57
ACD/KOC (pH 5.5): 798.30
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.54
ACD/KOC (pH 7.4): 797.99
Polar Surface Area: 39 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 142.4±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  236.4
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.897E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -0.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9379  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3097
   Biowin6 (MITI Non-Linear Model):   0.3545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2917
 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):  1.49E+003 Pa (11.2 mm Hg)
  Log Koa (Koawin est  ): 3.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-009 
       Octanol/air (Koa) model:  6.68E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-008 
       Mackay model           :  1.61E-007 
       Octanol/air (Koa) model:  5.35E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.4301 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.17E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.4
      Log Koc:  2.315 

 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 = 1.675 (BCF = 47.34)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.0108 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.169  hours
    Half-Life from Model Lake :      103.9  hours   (4.33 days)

 Removal In Wastewater Treatment:
    Total removal:              81.35  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     3.61  percent
    Total to Air:               77.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.12            4.32         1000       
   Water     44.3            360          1000       
   Soil      51.7            720          1000       
   Sediment  0.862           3.24e+003    0          
     Persistence Time: 141 hr

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