ChemSpider 2D Image | 7-azafluoranthene | C15H9N

7-azafluoranthene

  • Molecular FormulaC15H9N
  • Average mass203.239 Da
  • Monoisotopic mass203.073502 Da
  • ChemSpider ID8801

More details:

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

205-914-5 [EINECS]
206-49-5 [RN]
7-azafluoranthene
Acenaphtho(1,2-b)pyridine
Acenaphtho[1,2-b]pyridin [German] [ACD/IUPAC Name]
Acenaphtho[1,2-b]pyridine [ACD/Index Name] [ACD/IUPAC Name]
Acénaphto[1,2-b]pyridine [French] [ACD/IUPAC Name]
2116-64-5 [RN]

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

0NV15R8N3D [DBID]
UNII:0NV15R8N3D [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1795 (estimated with error: 174) NIST Spectra mainlib_154262, replib_101266

    • Retention Index (Lee):

      350.37 (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: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 206495; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      350.5 (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: 206495; 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
      351.38 (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: 206495; 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
      349.47 (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: 206495; 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

    • Retention Index (Normal Alkane):

      2176.9 (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: 206495; 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
      2124.3 (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: 206495; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 385.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 173.0±11.9 °C
Index of Refraction: 1.871
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 432.22
ACD/KOC (pH 5.5): 2373.53
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 658.77
ACD/KOC (pH 7.4): 3617.62
Polar Surface Area: 13 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 155.2±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00015 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):  0.3034
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24849 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -3.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6508
   Biowin2 (Non-Linear Model)     :   0.5306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7500  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1816
   Biowin6 (MITI Non-Linear Model):   0.0634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1559
 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):  0.02 Pa (0.00015 mm Hg)
  Log Koa (Koawin est  ): 8.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00015 
       Octanol/air (Koa) model:  6.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00539 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.00506 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.3737 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.032 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.337500 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.044 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00862 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.298E+004
      Log Koc:  4.633 

 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 = 2.936 (BCF = 862.4)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      169.7  hours   (7.073 days)
    Half-Life from Model Lake :       1971  hours   (82.14 days)

 Removal In Wastewater Treatment:
    Total removal:              66.94  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.26  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0644          0.693        1000       
   Water     20.6            360          1000       
   Soil      66.6            720          1000       
   Sediment  12.8            3.24e+003    0          
     Persistence Time: 520 hr

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