ChemSpider 2D Image | 2-Ethylthiirane | C4H8S

2-Ethylthiirane

  • Molecular FormulaC4H8S
  • Average mass88.171 Da
  • Monoisotopic mass88.034668 Da
  • ChemSpider ID4143169

More details:

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

2-Ethylthiiran [German] [ACD/IUPAC Name]
2-Ethylthiirane [ACD/IUPAC Name]
2-Éthylthiirane [French] [ACD/IUPAC Name]
Thiirane, 2-ethyl- [ACD/Index Name]
2-Ethyl-isonicotinic acid methyl ester
3195-86-6 [RN]
epithiobutane
MFCD06655263 [MDL number]
rac-2-ethylthiirane
Thiirane, ethyl-

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

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      727 (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: 3195866; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3195866; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 101.5±8.0 °C at 760 mmHg
Vapour Pressure: 40.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.7±3.0 kJ/mol
Flash Point: 10.0±15.1 °C
Index of Refraction: 1.503
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.79
ACD/KOC (pH 5.5): 137.11
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.79
ACD/KOC (pH 7.4): 137.11
Polar Surface Area: 25 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 90.3±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  94.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  47.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4310
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2385.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -1.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7056
   Biowin2 (Non-Linear Model)     :   0.8528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0043  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5318
   Biowin6 (MITI Non-Linear Model):   0.6310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7019
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8353
     BioHC Half-Life (days)     :   6.8433

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.07E+003 Pa (45.5 mm Hg)
  Log Koa (Koawin est  ): 3.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E-010 
       Octanol/air (Koa) model:  5.15E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-008 
       Mackay model           :  3.96E-008 
       Octanol/air (Koa) model:  4.12E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6532 E-12 cm3/molecule-sec
      Half-Life =     2.928 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.87E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.53
      Log Koc:  1.917 

 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 = 0.621 (BCF = 4.177)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.000611 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.858  hours
    Half-Life from Model Lake :         99  hours   (4.125 days)

 Removal In Wastewater Treatment:
    Total removal:              22.58  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.63  percent
    Total to Air:               20.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.7            70.3         1000       
   Water     40.6            360          1000       
   Soil      40.6            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 189 hr

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