ChemSpider 2D Image | 3-Mercapto-2-Methylpentanol | C6H14OS

3-Mercapto-2-Methylpentanol

  • Molecular FormulaC6H14OS
  • Average mass134.240 Da
  • Monoisotopic mass134.076538 Da
  • ChemSpider ID4936226

More details:






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

1-Pentanol, 3-mercapto-2-methyl- [ACD/Index Name]
227456-27-1 [RN]
2-Methyl-3-sulfanyl-1-pentanol [German] [ACD/IUPAC Name]
2-Methyl-3-sulfanyl-1-pentanol [ACD/IUPAC Name]
2-Méthyl-3-sulfanyl-1-pentanol [French] [ACD/IUPAC Name]
2-Methyl-3-sulfanylpentan-1-ol
3-mercapto-2-methylpentan-1-ol
3-Mercapto-2-Methylpentanol
1-PENTANOL 3-MERCAPTO-2-METHYL-
3-Mercapto-2-methyl pentanol
More...

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

7XRY329G5S [DBID]
UNII:7XRY329G5S [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1082 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(4min)=>2C/min=>132C=>10C/min=>250C(45min); CAS no: 227456271; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Guyot-Declerck, C.; Collin, S., Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues, J. Agric. Food Chem., 51, 2003, 3623-3628.) NIST Spectra nist ri
      1084 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(4min)=>2C/min=>132C=>10C/min=>250C(45min); CAS no: 227456271; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Guyot-Declerck, C.; Collin, S., Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues, J. Agric. Food Chem., 51, 2003, 3623-3628.) NIST Spectra nist ri
      1822 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(4min)=>2C/min=>132C=>10C/min=>250C(15min); CAS no: 227456271; Active phase: FFAP; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Guyot-Declerck, C.; Collin, S., Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues, J. Agric. Food Chem., 51, 2003, 3623-3628.) NIST Spectra nist ri
      1828 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(4min)=>2C/min=>132C=>10C/min=>250C(15min); CAS no: 227456271; Active phase: FFAP; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Guyot-Declerck, C.; Collin, S., Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues, J. Agric. Food Chem., 51, 2003, 3623-3628.) NIST Spectra nist ri
    • Retention Index (Linear):

      1833 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 230 C; End time: 20 min; Start time: 10 min; CAS no: 227456271; Active phase: BP-20; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sarrazin E.; Shinkaruk S.; Bennetau B.; Frerot E.; Dubourdieu D., Odorous impact of volatile thiols on the aroma of young botrytized sweet wines: Identification and quantification of new sulfanyl alcohols, J. Agric. Food Chem., 55, 2007, 1437-1444.) 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: 205.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.3±6.0 kJ/mol
Flash Point: 77.8±22.6 °C
Index of Refraction: 1.472
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.39
ACD/KOC (pH 5.5): 159.49
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.38
ACD/KOC (pH 7.4): 159.38
Polar Surface Area: 59 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 139.9±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0519  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3658
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6569.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.506E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -4.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8424
   Biowin2 (Non-Linear Model)     :   0.9021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0625  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7835  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4722
   Biowin6 (MITI Non-Linear Model):   0.5873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5300
 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):  6.24 Pa (0.0468 mm Hg)
  Log Koa (Koawin est  ): 6.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E-007 
       Octanol/air (Koa) model:  6.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-005 
       Mackay model           :  3.85E-005 
       Octanol/air (Koa) model:  5.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9725 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.79E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.07
      Log Koc:  1.082 

 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 = 0.547 (BCF = 3.526)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1723  hours   (71.79 days)
    Half-Life from Model Lake : 1.889E+004  hours   (787.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.465           4.01         1000       
   Water     36.4            360          1000       
   Soil      63              720          1000       
   Sediment  0.0928          3.24e+003    0          
     Persistence Time: 397 hr




                    

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