ChemSpider 2D Image | 3-Methylthietane | C4H8S

3-Methylthietane

  • Molecular FormulaC4H8S
  • Average mass88.171 Da
  • Monoisotopic mass88.034668 Da
  • ChemSpider ID472603

More details:

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

22438-40-0 [RN]
3-Methylthietan [German] [ACD/IUPAC Name]
3-Methylthietane [ACD/IUPAC Name]
3-Méthylthiétane [French] [ACD/IUPAC Name]
Thietane, 3-methyl- [ACD/Index Name]

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

  • Gas Chromatography

    • Retention Index (Kovats):

      682 (estimated with error: 46) NIST Spectra mainlib_34504

    • Retention Index (Normal Alkane):

      736 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 22438400; 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: 105.2±8.0 °C at 760 mmHg
Vapour Pressure: 34.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.0±3.0 kJ/mol
Flash Point: 12.5±15.1 °C
Index of Refraction: 1.502
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.03
ACD/KOC (pH 5.5): 181.30
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.03
ACD/KOC (pH 7.4): 181.30
Polar Surface Area: 25 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 90.4±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):  96.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  43.3  (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) =  3835.4 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:   2.87E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-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)    :   0.5021
   Biowin6 (MITI Non-Linear Model):   0.5850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5559
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8576
     BioHC Half-Life (days)     :   7.2050

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.51E+003 Pa (41.3 mm Hg)
  Log Koa (Koawin est  ): 3.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-010 
       Octanol/air (Koa) model:  5.15E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-008 
       Mackay model           :  4.36E-008 
       Octanol/air (Koa) model:  4.12E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7071 E-12 cm3/molecule-sec
      Half-Life =     1.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.16E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.78
      Log Koc:  1.896 

 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:  0.000287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.874  hours
    Half-Life from Model Lake :      110.1  hours   (4.587 days)

 Removal In Wastewater Treatment:
    Total removal:              13.64  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:               11.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.87            33.3         1000       
   Water     38.2            360          1000       
   Soil      52.8            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 229 hr

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