5-AZAPHENANTHRENE C13H9N structure – Flashcards

Flashcard maker : Suzette Hendon

Molecular Formula C13H9N
Average mass 179.217 Da
Density 1.2±0.1 g/cm3
Boiling Point 340.8±0.0 °C at 760 mmHg
Flash Point 155.9±11.9 °C
Molar Refractivity 60.0±0.3 cm3
Polarizability 23.8±0.5 10-24cm3
Surface Tension 54.0±3.0 dyne/cm
Molar Volume 150.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      50 °C TCI B0088
      48-52 °C Alfa Aesar
      52 °C Jean-Claude Bradley Open Melting Point Dataset 20055
      50 °C Jean-Claude Bradley Open Melting Point Dataset 6445
      48-52 °C Alfa Aesar A17794
      48-50 °C LabNetwork LN00225340
    • Experimental Boiling Point:

      233 deg C / 47 mm (362.7623 °C / 760 mmHg)
      Alfa Aesar
      233 °C / 47 mm (362.7623 °C / 760 mmHg)
      Alfa Aesar A17794
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar A17794
      230 °C LabNetwork LN00225340
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      50 °C TCI
      50 °C TCI B0088
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-43116]
    • Safety:

      20/21/22 Novochemy
      [NC-43116]
      20/21/36/37/39 Novochemy
      [NC-43116]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A17794
      GHS07; GHS09 Novochemy
      [NC-43116]
      H332; H403 Novochemy
      [NC-43116]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-43116]
      R52/669 Novochemy
      [NC-43116]
      Warning Novochemy
      [NC-43116]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A17794
  • Gas Chromatography
    • Retention Index (Kovats):

      1776 (estimated with error: 83) NIST Spectra mainlib_229234, replib_113362, replib_155117
    • Retention Index (Lee):

      302.57 (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: 230273; 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
      301.85 (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: 230273; 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
      301.94 (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: 230273; 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
      301.5 (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: 230273; 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
      302.16 (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: 230273; 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
      302.22 (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: 230273; 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):

      1753.1 (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: 230273; 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
      1792.2 (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: 230273; 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):

      1805 (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: 230273; 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
      1755 (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: 230273; 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: 340.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±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): 3.19
ACD/BCF (pH 5.5): 155.91
ACD/KOC (pH 5.5): 1272.16
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.53
ACD/KOC (pH 7.4): 1342.51
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) = 3.43
 Exper. Ref: Hansch,C et al. (1995)
 Log Kow (Exper. database match) = 3.43
 Exper. Ref: Sangster (1993)

 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): 0.000136 (Modified Grain method)
 MP (exp database): 52 deg C
 BP (exp database): 339 deg C
 VP (exp database): 2.18E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.000403 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): 5.075
 log Kow used: 3.43 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 78.7 mg/L (25 deg C)
 Exper. Ref: PEARLMAN,RS ET AL (1984)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 176.02 mg/L
 Wat Sol (Exper. database match) = 78.70
 Exper. Ref: PEARLMAN,RS ET AL (1984)

 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: 1.73E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.319E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.43 (exp database)
 Log Kaw used: -5.150 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.580
 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): 0.0537 Pa (0.000403 mm Hg)
 Log Koa (Koawin est ): 8.580
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.58E-005 
 Octanol/air (Koa) model: 9.33E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00201 
 Mackay model : 0.00445 
 Octanol/air (Koa) model: 0.00741 

 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): 0.00323 (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 = 1.941 (BCF = 87.32)
 log Kow used: 3.43 (expkow database)

 Volatilization from Water:
 Henry LC: 1.73E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 4532 hours (188.8 days)
 Half-Life from Model Lake : 4.955E+004 hours (2065 days)

 Removal In Wastewater Treatment:
 Total removal: 11.54 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 11.36 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.18 28.5 1000 
 Water 21 360 1000 
 Soil 77 720 1000 
 Sediment 0.81 3.24e+003 0 
 Persistence Time: 567 hr




 

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