ChemSpider 2D Image | L65OZG189H | C22H12

L65OZG189H

  • Molecular FormulaC22H12
  • Average mass276.331 Da
  • Monoisotopic mass276.093903 Da
  • ChemSpider ID8764

More details:






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

191-26-4 [RN]
205-884-3 [EINECS]
Anthanthrene
Dibenzo[def,mno]chrysene [ACD/Index Name]
L65OZG189H
Naphtho[7,8,1,2,3-nopqr]tetraphen [German] [ACD/IUPAC Name]
Naphtho[7,8,1,2,3-nopqr]tetraphene [ACD/IUPAC Name]
Naphto[7,8,1,2,3-nopqr]tétraphène [French] [ACD/IUPAC Name]
4-05-00-02765 [Beilstein]
4-05-00-02765 (Beilstein Handbook Reference) [Beilstein]
More...

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

36960_RIEDEL [DBID]
BCR091_FLUKA [DBID]
BRN 2052392 [DBID]
CCRIS 48 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2859 (estimated with error: 174) NIST Spectra mainlib_154433, replib_58834, replib_13318
      3215 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 10 m; Column type: Packed; Start T: 270 C; CAS no: 191264; 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: 191264; 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):

      509.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 191264; Active phase: OV-101; Data type: Lee RI; Authors: Tucminen, A.; Wickstrom, K.; Pyysalo, H., Determination of Polycyclic Aromatic Compounds by GLC-Selected Ion Monitoring (SIM) Technique, J. Hi. Res. Chromatogr. & Chromatogr. Comm., , 1986, 469-471.) NIST Spectra nist ri
      509 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; CAS no: 191264; Active phase: OV-101; Carrier gas: N2; Data type: Lee RI; Authors: Grimmer. G.; Bohnke, H.; Glaser, A., Polyscyclische aromatische Kohlen-wasserstoffe im Abgas von Kraftfahrzeugen, Erdol und Kohle., 30(9), 1977, 411-417.) NIST Spectra nist ri
      505.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 191264; Active phase: SE-30; Substrate: Chromosorb W; Data type: Lee RI; Authors: Wilmshurst, J.R., Gas-chromatographic analysis of polynuclear arenes, J. Chromatogr., 17, 1965, 50-59.) NIST Spectra nist ri
      505.97 (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: 191264; 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: 191264; 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
      505.29 (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: 191264; 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: 191264; 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: 191264; 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
      503.89 (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: 191264; 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: 191264; 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: 191264; 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
      508.4 (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: 191264; 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., 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: 191264; 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
      506.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 191264; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
      505.61 (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: 191264; 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
      505.49 (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(5min); CAS no: 191264; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Re-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 55(7/8), 2002, 475-481.) NIST Spectra nist ri
      504.85 (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: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 191264; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) NIST Spectra nist ri
      506.49 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 191264; 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
      504.26 (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: 3 K/min; Start T: 130 C; End T: 260 C; CAS no: 191264; Active phase: SE-52; Data type: Lee RI; Authors: Hasegawa, K.; Muragishi, T.; Usami, S., Component analysis of coal-derivated heavy oil. Analysis of carcinogenic components in neutral nonpolar fractions, Nippon Kagaku Kaishi, 3, 1988, 311-320.) NIST Spectra nist ri
      510 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 191264; 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
      510.58 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 191264; 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
      504.1 (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: 191264; 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):

      3215 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 191264; 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
      3169.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; CAS no: 191264; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Grimmer. G.; Bohnke, H.; Glaser, A., Polyscyclische aromatische Kohlen-wasserstoffe im Abgas von Kraftfahrzeugen, Erdol und Kohle., 30(9), 1977, 411-417.) NIST Spectra nist ri
      3204.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 191264; Active phase: SE-30; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Wilmshurst, J.R., Gas-chromatographic analysis of polynuclear arenes, J. Chromatogr., 17, 1965, 50-59.) NIST Spectra nist ri
    • Retention Index (Linear):

      3183 (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: 191264; 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
      3186 (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: 191264; 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: 1.4±0.1 g/cm3
Boiling Point: 497.1±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 73.6±0.8 kJ/mol
Flash Point: 247.2±13.7 °C
Index of Refraction: 2.009
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 95843.07
ACD/KOC (pH 5.5): 128050.23
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 95843.07
ACD/KOC (pH 7.4): 128050.23
Polar Surface Area: 0 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 200.4±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-007  (Modified Grain method)
    Subcooled liquid VP: 6.24E-006 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):  0.0116
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00063691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.711E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6160
   Biowin2 (Non-Linear Model)     :   0.2859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0296
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1119
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.3393
     BioHC Half-Life (days)     : 218.4268

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000832 Pa (6.24E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00361 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.224 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 457.2614 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.842 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.980001 E-17 cm3/molecule-sec
      Half-Life =     0.088 Days (at 7E11 mol/cm3)
      Half-Life =      2.119 Hrs
   Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.59E+006
      Log Koc:  6.202 

 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 = 4.516 (BCF = 3.283e+004)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      127.9  hours   (5.33 days)
    Half-Life from Model Lake :       1535  hours   (63.95 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00697         0.444        1000       
   Water     2.06            900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.04e+003 hr




                    

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