ChemSpider 2D Image | Thietane | C3H6S

Thietane

  • Molecular FormulaC3H6S
  • Average mass74.145 Da
  • Monoisotopic mass74.019020 Da
  • ChemSpider ID8895

More details:






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

1O7C19QQDB
206-015-0 [EINECS]
287-27-4 [RN]
THIACYCLOBUTANE
Thietan [German] [ACD/IUPAC Name]
Thietane [ACD/Index Name] [ACD/IUPAC Name]
Thiétane [French] [ACD/IUPAC Name]
Trimethylene sulfide (8CI)
[287-27-4]
1,3-epithio propane
More...

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

92458_ALDRICH [DBID]
NSC 56443 [DBID]
NSC56443 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An organosulfur heterocyclic compound containing a saturated four membered ring with 3 carbon atom and 1 sulfur atom. ChEBI CHEBI:87565
  • Gas Chromatography
    • Retention Index (Kovats):

      621 (estimated with error: 46) NIST Spectra mainlib_351, replib_230451
      744 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 287274; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      743 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 287274; 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

Density: 1.1±0.1 g/cm3
Boiling Point: 94.9±8.0 °C at 760 mmHg
Vapour Pressure: 53.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.3±0.0 kJ/mol
Flash Point: -2.8±0.0 °C
Index of Refraction: 1.537
Molar Refractivity: 22.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.36
ACD/KOC (pH 5.5): 115.80
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.36
ACD/KOC (pH 7.4): 115.80
Polar Surface Area: 25 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 70.5±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  79.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  46.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -73.2 deg C
    BP  (exp database):  95 deg C
    VP  (exp database):  5.27E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.042e+004
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-004  atm-m3/mole
   Group Method:   1.69E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.344E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -1.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7122
   Biowin2 (Non-Linear Model)     :   0.8761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0353  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5508
   Biowin6 (MITI Non-Linear Model):   0.7493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0161
     BioHC Half-Life (days)     :  10.3769

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.03E+003 Pa (52.7 mm Hg)
  Log Koa (Koawin est  ): 3.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-010 
       Octanol/air (Koa) model:  2.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-008 
       Mackay model           :  3.42E-008 
       Octanol/air (Koa) model:  2.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1137 E-12 cm3/molecule-sec
      Half-Life =     1.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.48E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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 = 0.299 (BCF = 1.992)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000169 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.862  hours
    Half-Life from Model Lake :      114.3  hours   (4.764 days)

 Removal In Wastewater Treatment:
    Total removal:               9.46  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                7.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.73            36.1         1000       
   Water     42.8            360          1000       
   Soil      48.3            720          1000       
   Sediment  0.0932          3.24e+003    0          
     Persistence Time: 234 hr




                    

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