ChemSpider 2D Image | mercaptoethanol | C2H6OS

mercaptoethanol

  • Molecular FormulaC2H6OS
  • Average mass78.133 Da
  • Monoisotopic mass78.013931 Da
  • ChemSpider ID1512

More details:



Featured data source



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

200-464-6 [EINECS]
2-Mercaptoethanol [Wiki]
2-Sulfanylethanol [ACD/IUPAC Name]
2-Sulfanylethanol [German] [ACD/IUPAC Name]
2-Sulfanyléthanol [French] [ACD/IUPAC Name]
2-sulfhydryl-ethanol
60-24-2 [RN]
Ethanol, 2-mercapto- [ACD/Index Name]
mercaptoethanol [Wiki]
mercaptoethyl alcohol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:41218 [DBID]
63689_FLUKA [DBID]
AI3-07710 [DBID]
AIDS004239 [DBID]
AIDS-004239 [DBID]
BME [DBID]
BRN 0773648 [DBID]
C00928 [DBID]
CCRIS 2097 [DBID]
CHEBI:6766 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a very unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with oxidizing agents, metals, moisture.Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 244 mg kg-1, ORL-MUS LD50 190 mg kg-1, UNR-MUS LD50 480 mg kg-1, IVN-MUS LD50 480 mg kg-1, SKN-GPG LD50 300 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20-23-26-27-36/37/39-45-57 Alfa Aesar A15890
      22-24-37/38-41-43-50/53 Alfa Aesar A15890
      6.1 Alfa Aesar A15890
      Danger Alfa Aesar A15890
      Danger Biosynth Q-200297
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15890
      GHS05; GHS06; GHS09 Biosynth Q-200297
      Gloves, safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      H301; H310; H315; H317; H318; H330; H410 Biosynth Q-200297
      H301-H310-H318-H400-H410-H315-H317-H335 Alfa Aesar A15890
      P260; P273; P280; P284; P302+P350; P305+P351+P338 Biosynth Q-200297
      P261-P301+P310-P305+P351+P338-P361-P405-P501a Alfa Aesar A15890
      R23/24/25,R34,R41,R43,R45,R50/53 SynQuest 6161-1-01, 75300
      S13,S23,S24/25,S26,S28,S33,S36/37/39,S45,S61 SynQuest 6161-1-01, 75300
      Toxic/Skin sensitizer/Corrosive/Mutagen/Stench/Very toxic to aquatic life SynQuest 6161-1-01, 75300
  • Gas Chromatography
    • Retention Index (Kovats):

      766 (estimated with error: 89) NIST Spectra mainlib_341735, replib_19239, replib_229528
    • Retention Index (Normal Alkane):

      717 (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: 60242; 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 (15min); CAS no: 60242; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Lejeune, I.; Tran, T.T.H.; Collin, S., Occurrence of polyfunctional thiols in fresh lager beers, J. Agric. Food Chem., 54, 2006, 5061-5068.) NIST Spectra nist ri
      725 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 60242; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      724 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 60242; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      1501 (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: 60242; 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., 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: 60242; Active phase: FFAP; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Lejeune, I.; Tran, T.T.H.; Collin, S., Occurrence of polyfunctional thiols in fresh lager beers, J. Agric. Food Chem., 54, 2006, 5061-5068.) NIST Spectra nist ri
    • Retention Index (Linear):

      1498 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) => 6C/min=> 180C=>10C/min => 240C (10min); CAS no: 60242; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Huynh-Ba, T.; Matthey-Doret, W.; Fay, L.B.; Rhlid, R.B., Generation of thiols by biotransformation of cysteine-aldehyde conjugates with Baker's yeast, J. Agric. Food Chem., 51, 2003, 3629-3635.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 157.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.9±6.0 kJ/mol
Flash Point: 73.9±0.0 °C
Index of Refraction: 1.479
Molar Refractivity: 20.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.49
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.38
Polar Surface Area: 59 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 73.1±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.861  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  158 deg C
    VP  (exp database):  1.76E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.944e+005
       log Kow used: -0.20 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9145e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-007  atm-m3/mole
   Group Method:   3.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.553E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -5.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8691
   Biowin2 (Non-Linear Model)     :   0.9533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1865  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8645  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7397
   Biowin6 (MITI Non-Linear Model):   0.8941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0208
 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):  235 Pa (1.76 mm Hg)
  Log Koa (Koawin est  ): 5.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-008 
       Octanol/air (Koa) model:  2.99E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-007 
       Mackay model           :  1.02E-006 
       Octanol/air (Koa) model:  2.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6217 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.42E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.325
      Log Koc:  0.122 

 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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.531E+004  hours   (638 days)
    Half-Life from Model Lake : 1.671E+005  hours   (6963 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.39            5.63         1000       
   Water     43.2            360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0795          3.24e+003    0          
     Persistence Time: 430 hr




                    

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