ChemSpider 2D Image | 43Q9692OIT | C5H12S

43Q9692OIT

  • Molecular FormulaC5H12S
  • Average mass104.214 Da
  • Monoisotopic mass104.065971 Da
  • ChemSpider ID62433

More details:






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

210-476-3 [EINECS]
3-Mercaptopentane
3-Pentanethiol [ACD/Index Name] [ACD/IUPAC Name]
3-Pentanethiol [French] [ACD/Index Name] [ACD/IUPAC Name]
3-Pentanthiol [German] [ACD/IUPAC Name]
43Q9692OIT
616-31-9 [RN]
Pentane-3-thiol
SHY2&2 [WLN]
1-Ethylpropyl hydrosulfide
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      758 (estimated with error: 46) NIST Spectra replib_50103
      979.5 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 93 C; CAS no: 616319; Active phase: PEG-20M; Data type: Kovats RI; Authors: Morishita, F.; Murakita, H.; Kojima, T., Prediction of retention indices of thiols and sulfides under different conditions of capillary gas chromatography, Bunseki Kagaku, 34, 1985, 800-802.) NIST Spectra nist ri
      973.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 616319; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Morishita, F.; Murakita, H.; Takemura, Y.; Kojima, T., Prediction of molecular structures of thiols and sulphides by retention indices, J. Chromatogr., 239, 1982, 483-492.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      758 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 616319; Active phase: DC-200; Carrier gas: Argon; Data type: Normal alkane RI; Authors: Leppin, E.; Gollnick, K.; Schomburg, G., Gas chromatographic identification of isomeric mercaptans, Chromatographia, 2, 1969, 535-540.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 105.0±0.0 °C at 760 mmHg
Vapour Pressure: 35.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.0±3.0 kJ/mol
Flash Point: 15.0±18.6 °C
Index of Refraction: 1.440
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.02
ACD/KOC (pH 5.5): 580.78
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.00
ACD/KOC (pH 7.4): 580.59
Polar Surface Area: 39 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 125.5±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  116.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  30.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -110.8 deg C
    BP  (exp database):  105 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  599.2
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  431.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.911E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -0.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6979
   Biowin2 (Non-Linear Model)     :   0.8218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9689  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4511
   Biowin6 (MITI Non-Linear Model):   0.5782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5631
 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):  3.81E+003 Pa (28.6 mm Hg)
  Log Koa (Koawin est  ): 3.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-010 
       Octanol/air (Koa) model:  3.46E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.84E-008 
       Mackay model           :  6.29E-008 
       Octanol/air (Koa) model:  2.77E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0254 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.57E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 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 = 1.354 (BCF = 22.58)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.00812 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.115  hours
    Half-Life from Model Lake :      97.76  hours   (4.073 days)

 Removal In Wastewater Treatment:
    Total removal:              76.43  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:               74.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.18            4.42         1000       
   Water     56.3            360          1000       
   Soil      39              720          1000       
   Sediment  0.52            3.24e+003    0          
     Persistence Time: 111 hr




                    

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