ChemSpider 2D Image | Thianthrene | C12H8S2

Thianthrene

  • Molecular FormulaC12H8S2
  • Average mass216.322 Da
  • Monoisotopic mass216.006744 Da
  • ChemSpider ID6842

More details:






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

202-197-0 [EINECS]
9,10-Dithiaanthracene
92-85-3 [RN]
Thianthren [German] [ACD/IUPAC Name]
Thianthrene [ACD/Index Name] [ACD/IUPAC Name]
Thianthrène [French] [ACD/IUPAC Name]
[92-85-3]
83046
9, 10-Dithiaanthracene
CHEBI:64511
More...

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

4139V9M46H [DBID]
122440_ALDRICH [DBID]
AI3-00638 [DBID]
AIDS018279 [DBID]
AIDS-018279 [DBID]
NSC 439 [DBID]
NSC439 [DBID]
UNII:4139V9M46H [DBID]
ZINC00388139 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 097582
      P261; P262 Biosynth W-100269
    • Chemical Class:

      The organosulfur heterocyclic compound that is the parent compound of the thianthrenes, a tricyclic structure comprising two benzene rings fused to the <ital>b</ital> and <ital>e</ital> sides of 1,4-d ithin. ChEBI CHEBI:64511
  • Gas Chromatography
    • Retention Index (Kovats):

      1896 (estimated with error: 46) NIST Spectra mainlib_63109, replib_113352, replib_78692, replib_233842
      1901 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 92853; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Lee):

      328.58 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 92853; Active phase: OV-101; Carrier gas: H2; Data type: Lee RI; Authors: Blanco, C.G.; Blanco, J.; Bermejo, J.; Guillen, M.D., Capillary gas chromatography of some polycyclic aromatic compounds on several stationary phases, J. Chromatogr., 465, 1989, 378-385.) NIST Spectra nist ri
      327.9 (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: 15 K/min; Start T: 50 C; End T: 300 C; CAS no: 92853; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Durlak, S.K.; Biswas, P.; Shi, J.; Bernhard, M.J., Characterization of polycyclic aromatic hydrocarbon particulate and gaseous emissions from polystyrene combustion, Environ. Sci. Technol., 32, 1998, 2301-2307.) NIST Spectra nist ri
      330.13 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 92853; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1909 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 92853; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Contemporary State of Informational Maintenance for Gas Chromatographic Identification of Chlorinated Polycyclic Aromatic Compounds, Zh. Ecol. Khim., 3(2), 1994, 111-119, In original 39-48.) NIST Spectra nist ri
      1883 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 92853; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1901 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 92853; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) 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: 344.9±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 170.8±16.6 °C
Index of Refraction: 1.725
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1633.57
ACD/KOC (pH 5.5): 6943.23
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1633.57
ACD/KOC (pH 7.4): 6943.23
Polar Surface Area: 51 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 165.0±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) =  4.82
    Log Kow (Exper. database match) =  4.47
       Exper. Ref:  De Voogt,P et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-006  (Modified Grain method)
    MP  (exp database):  159.3 deg C
    BP  (exp database):  365 deg C
    Subcooled liquid VP: 5.8E-005 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):  0.4255
       log Kow used: 4.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.632E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (exp database)
  Log Kaw used:  -4.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6446
   Biowin2 (Non-Linear Model)     :   0.4843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1343
   Biowin6 (MITI Non-Linear Model):   0.0596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5226
     BioHC Half-Life (days)     :  33.3138

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00773 Pa (5.8E-005 mm Hg)
  Log Koa (Koawin est  ): 8.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000388 
       Octanol/air (Koa) model:  0.000213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0138 
       Mackay model           :  0.0301 
       Octanol/air (Koa) model:  0.0168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4408 E-12 cm3/molecule-sec
      Half-Life =     0.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.04E+004
      Log Koc:  4.310 

 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 = 2.742 (BCF = 552)
       log Kow used: 4.47 (expkow database)

 Volatilization from Water:
    Henry LC:  8.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1039  hours   (43.29 days)
    Half-Life from Model Lake : 1.146E+004  hours   (477.4 days)

 Removal In Wastewater Treatment:
    Total removal:              54.45  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.92  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.477           16.6         1000       
   Water     14.8            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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