ChemSpider 2D Image | dithiolane | C3H6S2

dithiolane

  • Molecular FormulaC3H6S2
  • Average mass106.210 Da
  • Monoisotopic mass105.991089 Da
  • ChemSpider ID71377

More details:






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

1,2-Dithiolan [German] [ACD/IUPAC Name]
1,2-Dithiolane [ACD/Index Name] [ACD/IUPAC Name]
1,2-Dithiolane [French] [ACD/Index Name] [ACD/IUPAC Name]
dithiolane
1,2-dithiacyclopentane
557-22-2 [RN]
二硫戊环 [Chinese]

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

NSC 243807 [DBID]
NSC243807 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      882 (estimated with error: 46) NIST Spectra mainlib_249784, replib_122368
    • Retention Index (Normal Alkane):

      960 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 557222; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Rosen, R.T.; Hartman, T.G.; Ho, C.-T., Volatile compounds in generated from thermal degradation of alliin and deoxyalliin in an aqueous solution, J. Agric. Food Chem., 42, 1994, 146-153.) NIST Spectra nist ri
      963 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 557222; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Volatile compounds generated from the thermal interaction of glucose and alliin or deoxyalliin in propylene glycol, Food Chem., 51, 1994, 281-286.) NIST Spectra nist ri
      978 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 557222; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubec, R.; Velisek, J.; Dolezal, M.; Kubelka, V., Sulfur-containing volatiles arising by thermal degradation of alliin and deoxyalliin, J. Agric. Food Chem., 45, 1997, 3580-3585.) NIST Spectra nist ri
      1523 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 190 C; Start time: 3 min; CAS no: 557222; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Kubec, R.; Velisek, J.; Dolezal, M.; Kubelka, V., Sulfur-containing volatiles arising by thermal degradation of alliin and deoxyalliin, J. Agric. Food Chem., 45, 1997, 3580-3585.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 150.5±7.0 °C at 760 mmHg
Vapour Pressure: 4.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 84.7±19.7 °C
Index of Refraction: 1.604
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 15.97
ACD/KOC (pH 5.5): 252.89
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 15.97
ACD/KOC (pH 7.4): 252.89
Polar Surface Area: 51 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 87.7±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1336
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1444.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.000E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -1.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9645  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4554
   Biowin6 (MITI Non-Linear Model):   0.5422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2761
     BioHC Half-Life (days)     :  18.8829

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  584 Pa (4.38 mm Hg)
  Log Koa (Koawin est  ): 3.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E-009 
       Octanol/air (Koa) model:  1.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.86E-007 
       Mackay model           :  4.11E-007 
       Octanol/air (Koa) model:  1.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.3742 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.98E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.71
      Log Koc:  1.953 

 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 = 1.034 (BCF = 10.82)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.00071 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.901  hours
    Half-Life from Model Lake :      107.2  hours   (4.465 days)

 Removal In Wastewater Treatment:
    Total removal:              25.21  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:               23.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.489           1.08         1000       
   Water     35.3            360          1000       
   Soil      64              720          1000       
   Sediment  0.169           3.24e+003    0          
     Persistence Time: 207 hr




                    

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