ChemSpider 2D Image | Trimethylthiirane | C5H10S

Trimethylthiirane

  • Molecular FormulaC5H10S
  • Average mass102.198 Da
  • Monoisotopic mass102.050323 Da
  • ChemSpider ID126250

More details:

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

2,2,3-Trimethylthiiran [German] [ACD/IUPAC Name]
2,2,3-Trimethylthiirane [ACD/IUPAC Name]
2,2,3-Triméthylthiirane [French] [ACD/IUPAC Name]
Thiirane, 2,2,3-trimethyl- [ACD/Index Name]
Thiirane, trimethyl-
Trimethylthiirane
2,2,3-Trimethyl-thiirane
53971-47-4 [RN]
MFCD18970851
trimethylethylene sulfide

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

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      723 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 53971474; 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: 0.9±0.1 g/cm3
Boiling Point: 100.3±9.0 °C at 760 mmHg
Vapour Pressure: 42.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.6±3.0 kJ/mol
Flash Point: 6.2±15.4 °C
Index of Refraction: 1.477
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 21.01
ACD/KOC (pH 5.5): 307.82
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 21.01
ACD/KOC (pH 7.4): 307.82
Polar Surface Area: 25 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 111.1±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  98.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  39.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1871
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1229.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.832E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -1.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5150
   Biowin2 (Non-Linear Model)     :   0.4587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7612  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4894
   Biowin6 (MITI Non-Linear Model):   0.4758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3026
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1608
     BioHC Half-Life (days)     :  14.4826

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5E+003 Pa (37.5 mm Hg)
  Log Koa (Koawin est  ): 3.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-010 
       Octanol/air (Koa) model:  9.31E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-008 
       Mackay model           :  4.8E-008 
       Octanol/air (Koa) model:  7.45E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5741 E-12 cm3/molecule-sec
      Half-Life =     4.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.48E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.9
      Log Koc:  2.021 

 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 = 0.913 (BCF = 8.193)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000811 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.761  hours
    Half-Life from Model Lake :        104  hours   (4.333 days)

 Removal In Wastewater Treatment:
    Total removal:              27.27  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:               25.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.9            99.7         1000       
   Water     33.9            360          1000       
   Soil      47.1            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 215 hr

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