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ChemSpider 2D Image | 4,6-DMDBT | C14H12S

4,6-DMDBT

  • Molecular FormulaC14H12S
  • Average mass212.310 Da
  • Monoisotopic mass212.065964 Da
  • ChemSpider ID1064783

More details:

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

1207-12-1 [RN]
4,6-dimethyl dibenzothiophene
4,6-Dimethyldibenzo[b,d]thiophen [German] [ACD/IUPAC Name]
4,6-Dimethyldibenzo[b,d]thiophene [ACD/IUPAC Name]
4,6-Diméthyldibenzo[b,d]thiophène [French] [ACD/IUPAC Name]
4,6-Dimethyldibenzothiophene
4,6-DMDBT
6,10-dimethyl-8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
Dibenzo[b,d]thiophene, 4,6-dimethyl- [ACD/Index Name]
MFCD00216264 [MDL number]
More...

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

479411_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC01081231 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1861 (estimated with error: 46) NIST Spectra mainlib_326060

    • Retention Index (Lee):

      329.17 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 1207121; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; CAS no: 1207121; Active phase: SE-30; Carrier gas: Nitrogen; Data type: Lee RI; Authors: Wang, X.; Xue, W.; Zhu, J.; Gu, Y.; Sheng, G.; Fu, J., Characterization of polynuclear aromatic sulfur heterocycles in a coal, J. Fuel Chemistry and Technology, 22(2), 1994, 196-202.) NIST Spectra nist ri
      329.68 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 290 C; CAS no: 1207121; Active phase: SE-30; Carrier gas: Nitrogen; Data type: Lee RI; Authors: Wang, X.; Xue, W.; Zhu, J.; Gu, Y.; Sheng, G.; Fu, J., Characterization of polynuclear aromatic sulfur heterocycles in a coal, J. Fuel Chemistry and Technology, 22(2), 1994, 196-202.) NIST Spectra nist ri
      327.55 (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: 10 K/min; Start T: 60 C; End T: 300 C; Start time: 1 min; CAS no: 1207121; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Schade, T.; Andersson, J.T., Speciation of alkylated dibenzothiophenes through correlation of structure and gas chromatographic retention indexes, J. Chromatogr. A, 1117, 2006, 206-213.) NIST Spectra nist ri
      327.77 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 1207121; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Zhou, J.; Wang, T.; Shi, Q.; Huang, Y.; Mao, T.; Zhong, N.; Zhang, Y.; Zhang, X., Determination of sulfur and oxygen containing polycyclic aromatic hydrocarbons in inhalable particulate by gas chromatography - mass spectrometry, J. Chin. Mass Spectrom. Soc., 25(3), 2004, 134-140.) NIST Spectra nist ri
      328.32 (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: 3 K/min; Start T: 65 C; End T: 290 C; End time: 20 min; Start time: 5 min; CAS no: 1207121; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Zhou, J.; Wang, T.; Shi, Q.; Huang, Y.; Mao, T.; Zhong, N.; Zhang, Y.; Zhang, X., Determination of sulfur and oxygen containing polycyclic aromatic hydrocarbons in inhalable particulate by gas chromatography - mass spectrometry, J. Chin. Mass Spectrom. Soc., 25(3), 2004, 134-140.) NIST Spectra nist ri
      325.75 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C (1 min) => 45 C/min => 150C (2 min) =>2 C/min => 300 C (25 min); CAS no: 1207121; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Mossner, S.G.; de Alda, M.J.L.; Sander, L.C.; Lee, M.L.; Wise, S.A., Gas chromatographic retention behavior of polycyclic aromatic sulfur heterocyclic compounds, (dibenzothiophene, naphtho[b]thiophenes, benzo[b]naphthothiophenes and alkyl-substituted derivatives) on stationary phases of different selectivity, J. Chromatogr. A, 841, 1999, 207-228.) NIST Spectra nist ri
      329.46 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 270 C; Start time: 2 min; CAS no: 1207121; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Williams, P.T.; Bottrill, R.P., Sulfur-polycyclic aromatic hydrocarbons in tyre pyrolysis oil, Fuel, 74(5), 1995, 736-742.) NIST Spectra nist ri
      329.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (3 min) ^ 10 0C/min -> 100 0C (3 min) ^ 5 0C/min -> 300 0C; CAS no: 1207121; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Paschke, A.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Determination of mono- to tetracyclic aromatic hydrocarbons in lubricating oil, J. Hi. Res. Chromatogr., 15, 1992, 827-833.) NIST Spectra nist ri
      329.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 1207121; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 14, 1991, 91-98., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3.5 K/min; Start T: 80 C; End T: 300 C; End time: 10 min; Start time: 1 min; CAS no: 1207121; Active phase: DB-5; Data type: Lee RI; Authors: Palmentier, J.-P.F.; Britten, A.J.; Charbonneau, G.M.; Karasek, F.W., Determination of polycyclic aromatic hydrocarbons in lubricating oil base stocks using high-performance liquid chromatography and gas chromatography-mass spectrometry, J. Chromatogr., 469, 1989, 241-251.) NIST Spectra nist ri
      333.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 90 C; End T: 250 C; CAS no: 1207121; Active phase: DB-5; Carrier gas: Helium; Data type: Lee RI; Authors: Viau, A.C.; Studak, S.M.; Karasek, F.W., Comparative analysis of hazardous compounds on flu-ash from municipal waste incineration by gas chromatography / mass spectrometry, Can. J. Chem., 62, 1984, 2140-2145.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2029 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; CAS no: 1207121; Active phase: DB-Petro; Carrier gas: He; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Lu, X.; Wu, J.; Wu, J.; Kong, H.; Hua, R.; Tao, W.; Gu, J.; Xu, G., Characterization and quantitative determination of diesel fractions by comprehensive two-dimensional gas chromatography/time of flight mass spectrometry, Chin. J. Chromatogr., 22(1), 2004, 5-11., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 120 C; End T: 270 C; End time: 10 min; CAS no: 1207121; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, H.-Y.; Lu, W.-Z., Determination od sulfur compounds in catalytic diesel oil by gas chromatography with atomic emission detector and its application, Chin. J. Chromatogr., 20(6), 2002, 493-497.) NIST Spectra nist ri
      2033 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 300 C; End time: 5 min; Start time: 5 min; CAS no: 1207121; Active phase: DB-Petro; Carrier gas: He; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Lu, X.; Wu, J.; Wu, J.; Kong, H.; Hua, R.; Tao, W.; Gu, J.; Xu, G., Characterization and quantitative determination of diesel fractions by comprehensive two-dimensional gas chromatography/time of flight mass spectrometry, Chin. J. Chromatogr., 22(1), 2004, 5-11.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 364.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 130.2±5.5 °C
Index of Refraction: 1.707
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4087.82
ACD/KOC (pH 5.5): 13387.50
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4087.82
ACD/KOC (pH 7.4): 13387.50
Polar Surface Area: 28 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 179.7±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000193 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):  0.07387
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -3.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7558
   Biowin2 (Non-Linear Model)     :   0.7592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5803  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2127
   Biowin6 (MITI Non-Linear Model):   0.0938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4800
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6702
     BioHC Half-Life (days)     :  46.7956

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0257 Pa (0.000193 mm Hg)
  Log Koa (Koawin est  ): 8.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  0.000111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00419 
       Mackay model           :  0.00924 
       Octanol/air (Koa) model:  0.0088 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2896 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00672 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.087E+004
      Log Koc:  4.490 

 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 = 3.447 (BCF = 2796)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      65.63  hours   (2.735 days)
    Half-Life from Model Lake :      838.1  hours   (34.92 days)

 Removal In Wastewater Treatment:
    Total removal:              86.74  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.95  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.284           11.5         1000       
   Water     8.02            900          1000       
   Soil      50.3            1.8e+003     1000       
   Sediment  41.4            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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