ChemSpider 2D Image | 1,2-Dithiane | C4H8S2

1,2-Dithiane

  • Molecular FormulaC4H8S2
  • Average mass120.236 Da
  • Monoisotopic mass120.006737 Da
  • ChemSpider ID120109

More details:






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

1,2-Dithiane [ACD/Index Name] [ACD/IUPAC Name]
1,2-Dithian [German] [ACD/IUPAC Name]
1,2-Dithiane [French] [ACD/Index Name] [ACD/IUPAC Name]
Dithiane [Wiki]
1,2-dithiacyclohexane
505-20-4 [RN]
51330-42-8 [RN]
557-22-2 [RN]
o-dithiane
More...

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

NSC521078 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1002 (estimated with error: 46) NIST Spectra mainlib_2184
      1086 (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: 505204; 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):

      1088 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 5.6 m; Column type: Packed; Description: 60C(7min), 100C(7min), 150C isothermal; CAS no: 505204; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W AW/DMCS; Data type: Normal alkane RI; Authors: Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G.; Medvedyev, F.A., Volatile sulfur containing compounds in simulated meat flavour and their comparison with the constituents of natural aroma, Nahrung, 27(3), 1983, 237-249.) NIST Spectra nist ri
      1489 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 505204; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 43, 1995, 2212-2218.) NIST Spectra nist ri
    • Retention Index (Linear):

      1475 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 4 min; CAS no: 505204; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds produced from peanut oil heated with different amounts of cysteine, J. Agric. Food Chem., 42(8), 1994, 1743-1746.) 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: 173.7±7.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 96.9±19.7 °C
Index of Refraction: 1.574
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.72
ACD/KOC (pH 5.5): 355.65
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.72
ACD/KOC (pH 7.4): 355.65
Polar Surface Area: 51 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 105.4±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22  (Modified Grain method)
    MP  (exp database):  32.5 deg C
    Subcooled liquid VP: 1.43 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  455.1
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  763.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.241E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -1.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.7861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9335  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4334
   Biowin6 (MITI Non-Linear Model):   0.5002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3648
     BioHC Half-Life (days)     :  23.1653

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  191 Pa (1.43 mm Hg)
  Log Koa (Koawin est  ): 4.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-008 
       Octanol/air (Koa) model:  3.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-007 
       Mackay model           :  1.26E-006 
       Octanol/air (Koa) model:  2.8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.7477 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 1.412 (BCF = 25.83)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000943 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        1.8  hours
    Half-Life from Model Lake :      111.6  hours   (4.649 days)

 Removal In Wastewater Treatment:
    Total removal:              30.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.21  percent
    Total to Air:               27.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.335           1.04         1000       
   Water     25.9            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.27            3.24e+003    0          
     Persistence Time: 269 hr




                    

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