ChemSpider 2D Image | 120204 | C13H9N

120204

  • Molecular FormulaC13H9N
  • Average mass179.217 Da
  • Monoisotopic mass179.073502 Da
  • ChemSpider ID8834

More details:






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

120204
205-934-4 [EINECS]
229-87-8 [RN]
benzo[c]quinoline
Benzo[h]quinoline [ACD/Index Name] [ACD/IUPAC Name]
MFCD00004989
Phenanthridin [German] [ACD/IUPAC Name]
Phenanthridine [ACD/Index Name] [ACD/IUPAC Name]
Phénanthridine [French] [ACD/IUPAC Name]
SF7928000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

62QGS7CPS6 [DBID]
157384_ALDRICH [DBID]
262692_ALDRICH [DBID]
77490_FLUKA [DBID]
AC-907/25014315 [DBID]
BRN 0120204 [DBID]
CCRIS 1234 [DBID]
CHEBI:36421 [DBID]
NSC 73482 [DBID]
NSC338473 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An azaarene that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines. ChEBI CHEBI:36421
  • Gas Chromatography
    • Retention Index (Kovats):

      1776 (estimated with error: 83) NIST Spectra mainlib_118684, replib_229296, replib_154547
    • Retention Index (Lee):

      307.45 (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: 229878; 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
      306.3 (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: 229878; 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
      311 (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: 229878; 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
      308.1 (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: 229878; 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
      307.3 (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: 229878; 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., 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: 229878; 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
      307.03 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 229878; 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
      307.94 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 12 m; Column type: Capillary; CAS no: 229878; Active phase: SE-52; Data type: Lee RI; Authors: Hasegawa, K.; Usami, S.; Higashide, A., Analysis of amino polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles, Nippon Kagaku Kaishi, , 1990, 777-788., 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: 229878; 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
      308.27 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; CAS no: 229878; Active phase: SE-52; Data type: Lee RI; Authors: Hasegawa, K.; Usami, S.; Higashide, A., Analysis of amino polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles, Nippon Kagaku Kaishi, , 1990, 777-788.) NIST Spectra nist ri
      306.77 (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: 280 C; CAS no: 229878; Active phase: SE-52; Data type: Lee RI; Authors: Schmitter, J.M.; Ignatiadis, I.; Guiochon, G., Capillary gas chromatography of azaarenes. II. Application to petroleum nitrogen bases, J. Chromatogr., 248, 1982, 203-216.) NIST Spectra nist ri
      308.79 (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: 229878; 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):

      1794.5 (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: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 229878; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1782 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 105 m; Column type: Capillary; Description: 30 0C (2 min) ^ 20 0C/min -> 70 0C ^ 2 0C/min -> 320 0C (10 min); CAS no: 229878; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Thomson, J.S.; Green, J.B.; McWilliams, T.B.; Yu, S.K.-T., Analysis of amines in petroleum, J. Hi. Res. Chromatogr., 17, 1994, 415-426.) NIST Spectra nist ri
      1818.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 70 0C (1 min) ^ 10 0C/min -> 130 0C ^ 6 0C/min -> 260 0C (20 min); CAS no: 229878; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Onuska, F.I.; Terry, K.A., Identification and quantitative analysis of nigrogen-containing polycyclic aromatic hydrocarbons in sediments, J. Hi. Res. Chromatogr., 12, 1989, 362-367.) NIST Spectra nist ri
      1824.2 (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: 280 C; CAS no: 229878; Active phase: SE-52; Data type: Normal alkane RI; Authors: Schmitter, J.M.; Ignatiadis, I.; Guiochon, G., Capillary gas chromatography of azaarenes. II. Application to petroleum nitrogen bases, J. Chromatogr., 248, 1982, 203-216.) NIST Spectra nist ri
    • Retention Index (Linear):

      1840 (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: 229878; 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
      1787 (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: 229878; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 350.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 155.9±11.9 °C
Index of Refraction: 1.727
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 149.09
ACD/KOC (pH 5.5): 1216.52
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.43
ACD/KOC (pH 7.4): 1341.69
Polar Surface Area: 13 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 150.9±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) =  3.32
    Log Kow (Exper. database match) =  3.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-005  (Modified Grain method)
    MP  (exp database):  107.4 deg C
    BP  (exp database):  349 deg C
    VP  (exp database):  2.08E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000136 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):  4.6
       log Kow used: 3.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  300 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.02 mg/L
    Wat Sol (Exper. database match) =  300.00
       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 :   6.72E-008  atm-m3/mole
   Group Method:   1.07E-007  atm-m3/mole
   Exper Database: 1.64E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (exp database)
  Log Kaw used:  -6.174  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6622
   Biowin2 (Non-Linear Model)     :   0.6139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8031  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2529
   Biowin6 (MITI Non-Linear Model):   0.1726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0181 Pa (0.000136 mm Hg)
  Log Koa (Koawin est  ): 9.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  0.00111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00594 
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.0813 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0000 E-12 cm3/molecule-sec
      Half-Life =     1.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0095 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.083E+004
      Log Koc:  4.319 

 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 = 1.980 (BCF = 95.41)
       log Kow used: 3.48 (expkow database)

 Volatilization from Water:
    Henry LC:  1.64E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.779E+004  hours   (1991 days)
    Half-Life from Model Lake : 5.215E+005  hours   (2.173E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.59  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.246           28.5         1000       
   Water     17.1            360          1000       
   Soil      81.9            720          1000       
   Sediment  0.731           3.24e+003    0          
     Persistence Time: 727 hr




                    

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