ChemSpider 2D Image | MFCD00215942 | C16H10S

MFCD00215942

  • Molecular FormulaC16H10S
  • Average mass234.316 Da
  • Monoisotopic mass234.050323 Da
  • ChemSpider ID8797

More details:

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

205-43-6 [RN]
BENZO(B)NAPHTHO(1,2-D)THIOPHENE
Benzo[a]dibenzothiophene
Benzo[b]naphtho[1,2-d]thiophen [German] [ACD/IUPAC Name]
Benzo[b]naphtho[1,2-d]thiophene [ACD/Index Name] [ACD/IUPAC Name]
Benzo[b]naphto[1,2-d]thiophène [French] [ACD/IUPAC Name]
MFCD00215942
Naphtho[2,1-b]thianaphthene
[205-43-6] [RN]
243-46-9 [RN]
More...

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

9635 [DBID]
BCR137R_FLUKA [DBID]
BRN 0009635 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2063 (estimated with error: 174) NIST Spectra mainlib_250339, replib_11233

    • Retention Index (Lee):

      391.73 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min) =>6C/min =>258C=>2C/min =>300C(4min); CAS no: 205436; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, Z.; Li, K.; Lambert, P.; Yang, C., Identification, characterization and quantitation of pyrogenic polycylic aromatic hydrocarbons and other organic compounds in tire fire products, J. Chromatogr. A, 1139, 2007, 14-26., 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: 205436; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, Z.; Li, K.; Lambert, P.; Brown, C.E.; Yang, C.; Hollebone, B.P., Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs, in Proceedings of the 30th Arctic and Marine Oilspill (AMOP) Technical Seminar. Vol.1, 2007, 61-85.) NIST Spectra nist ri
      392.51 (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: 205436; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, Z.; Li, K.; Lambert, P.; Brown, C.E.; Yang, C.; Hollebone, B.P., Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs, in Proceedings of the 30th Arctic and Marine Oilspill (AMOP) Technical Seminar. Vol.1, 2007, 61-85., 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: 280 C; End time: 5 min; Start time: 2 min; CAS no: 205436; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wise, S.A.; Benner, B.A.; Byrd, G.D.; Chesler, S.N.; Rebbert, R.E.; Schantz, M.M., Determination of polycyclic aromatic hydrocarbons in a coal tar standard reference material, Anal. Chem., 60, 1988, 887-894., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 300 C; CAS no: 205436; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Marynowski, L.; Pieta, M.; Janeczek, J., Composition and source of polycyclic aromatic compounds in deposited dust from selected sites around the Upper Silesia, Poland, Geol. Q., 48(2), 2004, 169-180.) NIST Spectra nist ri
      392.59 (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: 205436; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, Z.; Li, K.; Lambert, P.; Brown, C.E.; Yang, C.; Hollebone, B.P., Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs, in Proceedings of the 30th Arctic and Marine Oilspill (AMOP) Technical Seminar. Vol.1, 2007, 61-85., 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: 205436; 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.) NIST Spectra nist ri
      390.69 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min) =>15C/min =>180C =>5C/min =>280C (10min); CAS no: 205436; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Re-Poppi, N.; Santiago-Silva, M., Polycyclic aromatic hydrocarbons and other selected organic compounds in ambient air of Campo Grande City, Brazil, Atmos. Environ., 39, 2005, 2839-2850.) NIST Spectra nist ri
      392.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 205436; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Lundstedt, S.; Haglund, P.; Oberg, L., Degradation and formation of polycyclic aromatic compounds during bioslurry treatment of an aged gasworks soil, Environ. Toxicol. Chem., 22(7), 2003, 1413-1420.) NIST Spectra nist ri
      392.24 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 320 C; CAS no: 205436; Active phase: HP-5 MS; Phase thickness: 0.33 um; Data type: Lee RI; Authors: zu Reckendorf, R.M., Pattern change of several polycyclic aromatic furans and analogous thiophenes on oxidative pyrolysis of pitches in flue gases, and the relevance to their quantitative analysis, Chromatographia, 58(1/2), 2003, 103-113.) NIST Spectra nist ri
      391.47 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 60 0C (2 min) ^ 4 0C/min -> 230 0C ^ 3 0C/min -> 320 0C (6 min); CAS no: 205436; Active phase: HP Ultra 2; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Lee RI; Authors: zu Reckendorf, R.M., Phenyl-substituted polycyclic aromatic compounds as intermediate products during pyrolitic reactions involving coal tars, pitches and related materials, Chromatographia, 52(1/2), 2000, 67-76.) NIST Spectra nist ri
      392.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35C=>25C/min=>160C=>3C/min=>300C(50min); CAS no: 205436; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Becker, G.; Nilsson, U.; Colmsjo, A.; Ostman, C., Determination of polycyclic aromatic sulfur heterocyclic compounds in airborne particulate by gas chromatography with atomic emission and mass spectrometric detection, J. Chromatogr. A, 826, 1998, 57-66., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; CAS no: 205436; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Lee RI; Authors: Becker, G.; Colmsjo, A.; Ostman, C., Determination of Thiaarenes and Polycyclic Aromatic Hydrocarbons in Workplace Air of an Aluminium Reduction Plant, Environ. Sci. Technol., 33(9), 1999, 1321-1327.) NIST Spectra nist ri
      392.18 (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: 205436; 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
      392 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min)=>25C/min=>160C=>3C/min=>300C(25min); CAS no: 205436; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Becker, G.; Colmsjo, A., Gas chromatography-atomic emission detection for quantification of polycyclic aromatic sulfur heterocycles, Anal. Chim. Acta., 376, 1998, 265-272.) NIST Spectra nist ri
      392.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 110C(1min)=>40C/min=>160C=>10C/min=>300C925min); CAS no: 205436; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Becker, G.; Colmsjo, A., Gas chromatography-atomic emission detection for quantification of polycyclic aromatic sulfur heterocycles, Anal. Chim. Acta., 376, 1998, 265-272.) NIST Spectra nist ri
      392.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 110C(1min)=10C/min=>325C95min); Heat rate: 10 K/min; Start T: 110 C; End T: 325 C; End time: 5 min; Start time: 1 min; CAS no: 205436; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Becker, G.; Colmsjo, A., Gas chromatography-atomic emission detection for quantification of polycyclic aromatic sulfur heterocycles, Anal. Chim. Acta., 376, 1998, 265-272.) NIST Spectra nist ri
      395 (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: 300 C; Start time: 2 min; CAS no: 205436; Active phase: SPB-5; Data type: Lee RI; Authors: Knobloch, T.; Engewald, W., Identification of some polar polycyclic compounds in emissions from brown-coal-fired residential stoves, J. Hi. Res. Chromatogr., 16, 1993, 239-242.) NIST Spectra nist ri
      390.33 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 205436; Active phase: SE-54; Data type: Lee RI; Authors: Guillen, M.D.; Iglesias, M.J.; Dominguez, A.; Blanco, C.G., Polynuclear aromatic hydrocarbon retention indices on SE-54 stationary phase of the volatile components of a coal tar pitch. Relationships between chromatographic retention and thermal reactivity, J. Chromatogr., 591, 1992, 287-295.) NIST Spectra nist ri
      393.73 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 205436; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      392.88 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 19.6 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 280 C; CAS no: 205436; Active phase: SE-52; Carrier gas: H2; Data type: Lee RI; Authors: Kong, R.C.; Lee, M.L.; Tominaga, Y.; Pratap, R.; Iwao, M.; Castle, R.N.; Wise, S.A., Capillary Column Gas Chromatographic Resolution of Isomeric Polycylic Aromatic Sulfur Heterocycles in a Coal Liquid, J. Chromatogr. Sci., 20, 1982, 502-510.) NIST Spectra nist ri
      392.92 (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: 205436; 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.) NIST Spectra nist ri

    • Retention Index (Linear):

      2446 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 205436; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 434.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 163.0±6.3 °C
Index of Refraction: 1.810
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8939.28
ACD/KOC (pH 5.5): 23438.63
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8939.28
ACD/KOC (pH 7.4): 23438.63
Polar Surface Area: 28 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 181.3±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) =  5.34
    Log Kow (Exper. database match) =  5.19
       Exper. Ref:  Andersson,JT & Schrader,W (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-007  (Modified Grain method)
    MP  (exp database):  189 deg C
    VP  (exp database):  1.14E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 4.77E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.08274
       log Kow used: 5.19 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.509E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (exp database)
  Log Kaw used:  -3.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0213
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8820  (months      )
   Biowin4 (Primary Survey Model) :   2.8074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0972
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6143
     BioHC Half-Life (days)     :  41.1437

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000636 Pa (4.77E-006 mm Hg)
  Log Koa (Koawin est  ): 9.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00472 
       Octanol/air (Koa) model:  0.000342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.0266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0000 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.28E+005
      Log Koc:  5.107 

 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 = 3.296 (BCF = 1978)
       log Kow used: 5.19 (expkow database)

 Volatilization from Water:
    Henry LC:  2.72E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      331.1  hours   (13.79 days)
    Half-Life from Model Lake :       3740  hours   (155.8 days)

 Removal In Wastewater Treatment:
    Total removal:              82.89  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.16  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       0.0875          5.13         1000       
   Water     7.34            1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  33.7            1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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