ChemSpider 2D Image | 1,3-Dithietane | C2H4S2

1,3-Dithietane

  • Molecular FormulaC2H4S2
  • Average mass92.183 Da
  • Monoisotopic mass91.975441 Da
  • ChemSpider ID119906

More details:






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

1,3-Dithietan [German] [ACD/IUPAC Name]
1,3-Dithietane [ACD/Index Name] [ACD/IUPAC Name]
1,3-Dithiétane [French] [ACD/IUPAC Name]
287-53-6 [RN]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      783 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 2 min; CAS no: 287536; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rapior, S.; Breheret, S.; Talou, T.; Bessiere, J.-M., Volatile flavor constituents of fresh Marasmius alliaceus (garlic Marasmius), J. Agric. Food Chem., 45, 1997, 820-825.) NIST Spectra nist ri
      784 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 2 min; CAS no: 287536; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rapior, S.; Breheret, S.; Talou, T.; Bessiere, J.-M., Volatile flavor constituents of fresh Marasmius alliaceus (garlic Marasmius), J. Agric. Food Chem., 45, 1997, 820-825.) NIST Spectra nist ri
      806 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 287536; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Begnaud, F.; Peres, C.; Berdague, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 83(10), 2003, 837-849.) NIST Spectra nist ri
    • Retention Index (Linear):

      786 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; End time: 50 min; CAS no: 287536; Active phase: OV-1; Carrier gas: H2; Data type: Linear RI; Authors: Chen, C.-C.; Ho, C.-T., Identification of sulfurous compounds of shiitake mushroom (Lentinus edodes Sing.), J. Agric. Food Chem., 34, 1986, 830-833.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 134.9±15.0 °C at 760 mmHg
Vapour Pressure: 9.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.7±3.0 kJ/mol
Flash Point: 43.9±17.4 °C
Index of Refraction: 1.651
Molar Refractivity: 25.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.96
ACD/KOC (pH 5.5): 93.21
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.96
ACD/KOC (pH 7.4): 93.21
Polar Surface Area: 51 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 69.9±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2464
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.235E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -3.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4774
   Biowin6 (MITI Non-Linear Model):   0.5836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1873
     BioHC Half-Life (days)     :  15.3921

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.83E+003 Pa (13.7 mm Hg)
  Log Koa (Koawin est  ): 5.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-009 
       Octanol/air (Koa) model:  2.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-008 
       Mackay model           :  1.31E-007 
       Octanol/air (Koa) model:  1.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2218 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.54E-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 = 0.831 (BCF = 6.775)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      203.2  hours   (8.465 days)
    Half-Life from Model Lake :       2297  hours   (95.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.39  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.794           7.29         1000       
   Water     31.9            360          1000       
   Soil      67.2            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 414 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2464
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.235E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -3.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4774
   Biowin6 (MITI Non-Linear Model):   0.5836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1873
     BioHC Half-Life (days)     :  15.3921

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.83E+003 Pa (13.7 mm Hg)
  Log Koa (Koawin est  ): 5.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-009 
       Octanol/air (Koa) model:  2.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-008 
       Mackay model           :  1.31E-007 
       Octanol/air (Koa) model:  1.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2218 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.54E-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 = 0.831 (BCF = 6.775)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      203.2  hours   (8.465 days)
    Half-Life from Model Lake :       2297  hours   (95.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.39  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.794           7.29         1000       
   Water     31.9            360          1000       
   Soil      67.2            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 414 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form