ChemSpider 2D Image | 2-Octanethiol | C8H18S

2-Octanethiol

  • Molecular FormulaC8H18S
  • Average mass146.294 Da
  • Monoisotopic mass146.112915 Da
  • ChemSpider ID17139

More details:

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

221-086-8 [EINECS]
264-506-5 [EINECS]
2-Octanethiol [ACD/Index Name] [ACD/IUPAC Name]
2-Octanethiol [French] [ACD/IUPAC Name]
2-Octanthiol [German] [ACD/IUPAC Name]
3001-66-9 [RN]
Heptanethiol, methyl-
Methyl heptanethiol
Octane-2-thiol
10435-81-1 [RN]
More...

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

NSC 522669 [DBID]
NSC522669 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1082 (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: 3001669; 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: 3001669; 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
      1298 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 3001669; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 188.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 55.7±18.6 °C
Index of Refraction: 1.449
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 996.96
ACD/KOC (pH 5.5): 4875.86
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 996.69
ACD/KOC (pH 7.4): 4874.57
Polar Surface Area: 39 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 175.0±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.843  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  7.12E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  22.93
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.077E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -0.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7863
   Biowin2 (Non-Linear Model)     :   0.9413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9057  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4741
   Biowin6 (MITI Non-Linear Model):   0.5960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3233
 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):  94.9 Pa (0.712 mm Hg)
  Log Koa (Koawin est  ): 4.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-008 
       Octanol/air (Koa) model:  4.37E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-006 
       Mackay model           :  2.53E-006 
       Octanol/air (Koa) model:  3.49E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2479 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.83E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  783.4
      Log Koc:  2.894 

 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 = 2.488 (BCF = 307.7)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.271  hours
    Half-Life from Model Lake :      115.3  hours   (4.804 days)

 Removal In Wastewater Treatment:
    Total removal:              90.40  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    23.58  percent
    Total to Air:               66.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            4.41         1000       
   Water     21              360          1000       
   Soil      74.1            720          1000       
   Sediment  3.63            3.24e+003    0          
     Persistence Time: 293 hr

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