ChemSpider 2D Image | 2-(2-Furyl)ethanethiol | C6H8OS

2-(2-Furyl)ethanethiol

  • Molecular FormulaC6H8OS
  • Average mass128.192 Da
  • Monoisotopic mass128.029587 Da
  • ChemSpider ID14561263

More details:

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

2-(2-Furyl)ethanethiol [ACD/IUPAC Name]
2-(2-Furyl)éthanethiol [French] [ACD/IUPAC Name]
2-(2-Furyl)ethanthiol [German] [ACD/IUPAC Name]
2-Furanethanethiol [ACD/Index Name]
2-(furan-2-yl)ethane-1-thiol
2-(furan-2-yl)ethanethiol
2-[(Methylthio)-methyl]-furan
2-Furfuryl methyl sulphide
2-furfurylmethylsulfide
59020-92-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 186.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 66.4±22.6 °C
Index of Refraction: 1.516
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.44
ACD/KOC (pH 5.5): 401.26
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.39
ACD/KOC (pH 7.4): 400.61
Polar Surface Area: 52 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 119.1±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.748  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  929.3
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  518.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -1.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7412
   Biowin2 (Non-Linear Model)     :   0.8539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8410  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3491
   Biowin6 (MITI Non-Linear Model):   0.3753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4540
 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):  90.8 Pa (0.681 mm Hg)
  Log Koa (Koawin est  ): 4.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E-008 
       Octanol/air (Koa) model:  4.71E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.19E-006 
       Mackay model           :  2.64E-006 
       Octanol/air (Koa) model:  3.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.2460 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.92E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.105 (BCF = 12.75)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000279 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.531  hours
    Half-Life from Model Lake :      133.5  hours   (5.561 days)

 Removal In Wastewater Treatment:
    Total removal:              13.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.40  percent
    Total to Air:               11.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.46            1.79         1000       
   Water     27.8            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.151           3.24e+003    0          
     Persistence Time: 301 hr

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