ChemSpider 2D Image | 3-Mercapto-2-methylpropanol | C4H10OS

3-Mercapto-2-methylpropanol

  • Molecular FormulaC4H10OS
  • Average mass106.187 Da
  • Monoisotopic mass106.045235 Da
  • ChemSpider ID461086

More details:

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

1-Propanol, 3-mercapto-2-methyl- [ACD/Index Name]
2-Methyl-3-sulfanyl-1-propanol [ACD/IUPAC Name]
2-Methyl-3-sulfanyl-1-propanol [German] [ACD/IUPAC Name]
2-Méthyl-3-sulfanyl-1-propanol [French] [ACD/IUPAC Name]
2-methyl-3-sulfanylpropan-1-ol
3-Mercapto-2-methylpropanol
1-Propanol, 2-methyl-3-mercapto
2-Methyl-3-mercapto-1-propanol
2-Methyl-3-sulfanyl-propan-1-ol
56160-79-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      901 (estimated with error: 89) NIST Spectra mainlib_281169

    • Retention Index (Normal Alkane):

      921 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; CAS no: 56160793; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Chantreau, A.; Rochat, S.; de Saint Laumer, J.-Y., Re-investigation of sulfur impact odorants in roast beef using comprehensive two-dimensional GC-TOF-MS and the GC-SNIF, Developments Food. Sci., 43, 2006, 601-604.) NIST Spectra nist ri
      920 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40 0C (4 min) ^ 2 0C/min -> 132 0C ^ 10 0C/min -> 250 0C (15 min); CAS no: 56160793; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Collin, S., Combinatorial Synthesis and Screening of Nover Odorants such as Polyfunctional Thiols, Combinatorial Chem. & High Throghput Screening, 9, 2006, 583-590., 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: 56160793; 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
      1692 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40 0C (4 min) ^ 2 0C/min -> 132 0C ^ 10 0C/min -> 250 0C (15 min); CAS no: 56160793; Active phase: CP-Wax 58CB; Phase thickness: 0.30 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Collin, S., Combinatorial Synthesis and Screening of Nover Odorants such as Polyfunctional Thiols, Combinatorial Chem. & High Throghput Screening, 9, 2006, 583-590.) NIST Spectra nist ri
      1698 (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: 56160793; 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):

      921 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 3 min; CAS no: 56160793; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 1147, 2007, 85-94.) NIST Spectra nist ri
      940 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 56160793; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Misharina, T.A.; Aerove, A.F.; Golovnya, R.E.; Kalugina, V.I.; Rogovskaya, L.V.; Vysotskaya, L.E.; Shevtsov, V.K., Identification of volatile components of an aromatizer with a chicken odor by chromatography-mass spectrometry and chromatography-fourier transform infrared spectroscopy, J. Anal. Chem. USSR (Engl. Transl.), 46(8), 1991, 1187-1193, In original 1635-1641.) NIST Spectra nist ri
      1708 (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: 56160793; 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, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 185.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.1±6.0 kJ/mol
Flash Point: 65.9±22.6 °C
Index of Refraction: 1.475
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 47.56
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 47.48
Polar Surface Area: 59 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 106.5±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.281  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.765e+004
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36770 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-007  atm-m3/mole
   Group Method:   8.10E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.420E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -5.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8557
   Biowin2 (Non-Linear Model)     :   0.9321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1245  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8240  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6060
   Biowin6 (MITI Non-Linear Model):   0.7761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7754
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  33.3 Pa (0.25 mm Hg)
  Log Koa (Koawin est  ): 5.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-008 
       Octanol/air (Koa) model:  1.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.25E-006 
       Mackay model           :  7.2E-006 
       Octanol/air (Koa) model:  1.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7240 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.23E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.957
      Log Koc:  0.597 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7449  hours   (310.4 days)
    Half-Life from Model Lake : 8.135E+004  hours   (3390 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.514           5.27         1000       
   Water     43.2            360          1000       
   Soil      56.2            720          1000       
   Sediment  0.0828          3.24e+003    0          
     Persistence Time: 395 hr

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