ChemSpider 2D Image | 1912415 | C22H14

1912415

  • Molecular FormulaC22H14
  • Average mass278.347 Da
  • Monoisotopic mass278.109558 Da
  • ChemSpider ID8810

More details:






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

Benzotriphenylene
1,2:3,4-DIBENZANTHRACENE
1912415
2,3-Benzotriphenylene
205-920-8 [EINECS]
215-58-7 [RN]
Benzo[b]triphenylene [ACD/Index Name]
Benzo[f]tetraphen [German] [ACD/IUPAC Name]
Benzo[f]tetraphene [ACD/IUPAC Name]
Benzo[f]tétraphène [French] [ACD/IUPAC Name]
More...

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

6OC62KCV5A [DBID]
36964_RIEDEL [DBID]
BCR094_FLUKA [DBID]
BRN 1912415 [DBID]
CCRIS 934 [DBID]
D31206_ALDRICH [DBID]
UNII:6OC62KCV5A [DBID]
UNII-6OC62KCV5A [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2761 (estimated with error: 174) NIST Spectra mainlib_229722, replib_77713, replib_150921, replib_253149
      3089 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.50 mm; Column length: 50 m; Column type: Capillary; Start T: 270 C; CAS no: 215587; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Grimmer, G.; Bohnke, H., Bestimmung des Gesamtgehaltes aller polycyclischen aromatischen Kohlenwasserstoffe in Luftstaub und Kraftfahrzeugabgas mit der Capillar-Gas-Chromatographie, Z. Anal. Chem., 261, 1972, 310-314., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 250 C; CAS no: 215587; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Rudenko, B.A.; Bulychova, Z.Yu.; Topunov, V.N.; Itsikson, L.B., Regularities in changes of retention indices for polycyclic aromatic hydrocarbons depending on their structure and polarity of stationary phase, Zh. Anal. Khim., 39(4), 1984, 700-706.) NIST Spectra nist ri
      3142 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 10 m; Column type: Packed; Start T: 270 C; CAS no: 215587; Active phase: OV-101; Carrier gas: N2; Substrate: Gas Chrom Q (100-120 mesh); Data type: Kovats RI; Authors: Grimmer, G.; Bohnke, H., Anreicherung und gas-chromatographische Profil-Analyse der polycyclischen aromatischen Kohlenwasserstoffe in Schmierol, Chromatographia, 9(1), 1976, 30-40., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 10 m; Column type: Packed; Start T: 270 C; CAS no: 215587; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: Grimmer, G.; Bohnke, H., Polycyclic aromatic hydrocarbon profile analysis of high-protein foods, oils, and fats by gas chromatography, J. Ass. Offic. Anal. Chem, 58(4), 1975, 725-733.) NIST Spectra nist ri
    • Retention Index (Lee):

      495.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 270 C; CAS no: 215587; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      496.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 2 K/min; Start T: 100 C; End T: 275 C; CAS no: 215587; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      496.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 215587; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      483.27 (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: 215587; 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: 215587; 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
      495.01 (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: 215587; 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., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 215587; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 215587; Active phase: 5 % Phenyl methyl siloxane; Data type: Lee RI; Authors: Skrbic, B.; Onjia, A., Prediction of Lee Retention Indices of Polycyclic Aromatic Hydrocarbons by Artificial Neural Networks, J. Chromatorg. A, 1108(2), 2006, 279-284.) NIST Spectra nist ri
      495.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 215587; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.20 um; Data type: Lee RI; Authors: Guillen, M.D.; Blanco, J.; Bermejo, J.; Blanco, C.G., Temperature programmed retention indices of some PAHs on Capillary columns coated with OV-1701 and SE-54, J. Hi. Res. Chromatogr., 12, 1989, 552-554., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 80 C; End T: 300 C; End time: 10 min; Start time: 2 min; CAS no: 215587; Active phase: 5 % Phenyl methyl siloxane; Data type: Lee RI; Authors: Skrbic, B.; Onjia, A., Prediction of Lee Retention Indices of Polycyclic Aromatic Hydrocarbons by Artificial Neural Networks, J. Chromatorg. A, 1108(2), 2006, 279-284.) NIST Spectra nist ri
      495.56 (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: 215587; 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
      495.92 (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: 215587; 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
      493.39 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 215587; 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
      495.05 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 70C(2min) => 30C/min =>150C =>5C/min =>200C =>4C/min =>310C; CAS no: 215587; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Takada, H.; Onda, T.; Ogura, N., Determination of polycyclic aromatic hydrocarbons in urban street dusts and their source materials by capillary gas chromatography, Environ. Sci. Technol., 24(8), 1990, 1179-1186.) NIST Spectra nist ri
      490.13 (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: 215587; 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
      495 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 215587; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      498.34 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 215587; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      500.25 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 215587; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      497.09 (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: 215587; 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 (Normal Alkane):

      3099 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 20 0C/min -> 160 0C ^ 5 0C/min -> 210 0C ^ 10 0C/min -> 300 0C; CAS no: 215587; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Oda, J.; Yasuhara, A.; Matsunaga, K.; Saito, Y., Identification of polycyclic aromatic hydrocarbons of the particulate accumulated in the tunnel duct of freeway and generation of their oxygenated derivatives, Jpn. J. Toxicol. Environ. Health, 44(5), 1998, 334-351.) NIST Spectra nist ri
      3151 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 300 C; End time: 35 min; CAS no: 215587; Active phase: Ultra-1; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Elizalde-Gonzalez, M.P.; Hutfliess, M.; Hedden, K., Retention index system, adsorption characteristics, and sructure correlations of polycyclic aromatic hydrocarbons in fuels, J. Hi. Res. Chromatogr., 19, 1996, 345-352.) NIST Spectra nist ri
      3142 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 215587; Active phase: OV-101; Data type: Normal alkane RI; Authors: Kaliszan, R.; Lamparczyk, H., A Relationship between the Connectivity Indices and Retention Indices of Polycyclic Aromatic Hydrocarbons, J. Chromatogr. Sci., 16, 1978, 246-248.) NIST Spectra nist ri
    • Retention Index (Linear):

      3080 (Program type: Complex; Column... (show more) class: Standard non-polar; Column type: Capillary; Description: 50C (2min) =>20C/min =>160C => 5C/min =>210C => 10C/min =>300C; CAS no: 215587; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Oda, J.; Ichikawa, S.; Mori, T., Analysis of polycyclic aromatic hydrocarbons in airborne particulates by capillary GC/MS method with programmed temperature relative retention index, Bunseki Kagaku, 45(9), 1996, 825-835.) NIST Spectra nist ri
      3103 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 33.3 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 215587; Active phase: SE-52; Carrier gas: He; Data type: Linear RI; Authors: Beernaert, H., Gas Chromatographic Analysis of Polyclylic Aromatic Hydrocarbons, J. Chromatogr., 173, 1979, 109-118.) NIST Spectra nist ri
      3114 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 65 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 100 C; End T: 300 C; CAS no: 215587; Active phase: SE-52; Carrier gas: N2; Data type: Linear RI; Authors: Carugno, N.; Rossi, S., Evaluation of polynuclear hydrocarbons in cigarette smoke by glass capillary columns, J. Gas Chromatogr., , 1967, 103-106.) 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: 518.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 76.1±0.8 kJ/mol
Flash Point: 264.5±15.1 °C
Index of Refraction: 1.812
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 6.88
ACD/BCF (pH 5.5): 99879.41
ACD/KOC (pH 5.5): 131887.61
ACD/LogD (pH 7.4): 6.88
ACD/BCF (pH 7.4): 99879.41
ACD/KOC (pH 7.4): 131887.61
Polar Surface Area: 0 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 225.9±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) =  6.70
    Log Kow (Exper. database match) =  6.41
       Exper. Ref:  Helweg,C et al. (1997a)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-011  (Modified Grain method)
    MP  (exp database):  206 deg C
    BP  (exp database):  524 deg C
    VP  (exp database):  1.00E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 6.17E-009 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):  0.004266
       log Kow used: 6.41 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0016 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00047 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-007  atm-m3/mole
   Group Method:   1.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.014E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (exp database)
  Log Kaw used:  -4.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0423
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7847  (months      )
   Biowin4 (Primary Survey Model) :   2.7439  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0009
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4999
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7088
     BioHC Half-Life (days)     : 511.4459

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.23E-007 Pa (6.17E-009 mm Hg)
  Log Koa (Koawin est  ): 11.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65 
       Octanol/air (Koa) model:  0.0316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.716 

 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.676E+006
      Log Koc:  6.428 

 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 = 4.236 (BCF = 1.721e+004)
       log Kow used: 6.41 (expkow database)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7943  hours   (331 days)
    Half-Life from Model Lake : 8.679E+004  hours   (3616 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0424          5.13         1000       
   Water     2               1.44e+003    1000       
   Soil      35.6            2.88e+003    1000       
   Sediment  62.4            1.3e+004     0          
     Persistence Time: 4.49e+003 hr




                    

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