ChemSpider 2D Image | 2-Ethoxyethanethiol | C4H10OS

2-Ethoxyethanethiol

  • Molecular FormulaC4H10OS
  • Average mass106.187 Da
  • Monoisotopic mass106.045235 Da
  • ChemSpider ID26512

More details:

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

17362-04-8 [RN]
241-390-4 [EINECS]
2-Ethoxyethanethiol [ACD/IUPAC Name]
2-Éthoxyéthanethiol [French] [ACD/IUPAC Name]
2-Ethoxyethanthiol [German] [ACD/IUPAC Name]
Ethanethiol, 2-ethoxy- [ACD/Index Name]
Ethyl 2-mercaptoethyl ether
SH2O2 [WLN]
2-ethoxyethane-1-thiol
MFCD00039657

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

Density: 0.9±0.1 g/cm3
Boiling Point: 128.1±23.0 °C at 760 mmHg
Vapour Pressure: 13.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.1±3.0 kJ/mol
Flash Point: 31.3±22.6 °C
Index of Refraction: 1.439
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.90
ACD/KOC (pH 5.5): 152.86
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.87
ACD/KOC (pH 7.4): 152.14
Polar Surface Area: 48 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 115.0±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.589e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-005  atm-m3/mole
   Group Method:   6.29E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.221E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -2.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3496
   Biowin2 (Non-Linear Model)     :   0.1269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9558  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5464
   Biowin6 (MITI Non-Linear Model):   0.6595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5772
 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):  1.15E+003 Pa (8.65 mm Hg)
  Log Koa (Koawin est  ): 3.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-009 
       Octanol/air (Koa) model:  1.09E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.4E-008 
       Mackay model           :  2.08E-007 
       Octanol/air (Koa) model:  8.71E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.1794 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.106
      Log Koc:  0.909 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      96.97  hours   (4.04 days)
    Half-Life from Model Lake :       1144  hours   (47.68 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.546           3.61         1000       
   Water     44.4            360          1000       
   Soil      55              720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 341 hr

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