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ChemSpider 2D Image | CB0715000 | C14H9NO2

CB0715000

  • Molecular FormulaC14H9NO2
  • Average mass223.227 Da
  • Monoisotopic mass223.063324 Da
  • ChemSpider ID11274

More details:






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

210-021-9 [EINECS]
602-60-8 [RN]
9-Nitroanthracen [German] [ACD/IUPAC Name]
9-Nitroanthracene [ACD/IUPAC Name]
9-Nitroanthracène [French] [ACD/IUPAC Name]
Anthracene, 9-nitro- [ACD/Index Name]
CB0715000
MFCD00001248 [MDL number]
"ANTHRACENE, 9-NITRO-"
"ANTHRACENE, 9-NITRO-"|9-NITROANTHRACENE
More...

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

JZ1TB3N57P [DBID]
72740_FLUKA [DBID]
BCR308_FLUKA [DBID]
CCRIS 4679 [DBID]
N10209_ALDRICH [DBID]
NCGC00091602-01 [DBID]
NSC 47175 [DBID]
NSC47175 [DBID]
UNII:JZ1TB3N57P [DBID]
ZINC00157489 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L01093
  • Gas Chromatography
    • Retention Index (Kovats):

      2178 (estimated with error: 83) NIST Spectra mainlib_236106, replib_10559, replib_101264
    • Retention Index (Lee):

      357.42 (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: 602608; 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., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 12 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 285 C; CAS no: 602608; Active phase: SE-52; Data type: Lee RI; Authors: Boenke, A.; Ballschmiter, K., Fused quinones as retention index marker in high resolution gas chromatography with electron-capture detection (HRGC/ECD) of oxidized aromatic compounds, Fresenius J. Anal. Chem., 327, 1987, 44-45., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 602608; Active phase: Polydimethyl siloxanes; Data type: Lee RI; Authors: Eckel, W.P.; Kind, T., Use of boiling point-Lee retention index correlation for rapid review of gas chromatography-mass spectrometry data, Anal. Chim. Acta., 494, 2003, 235-243.) NIST Spectra nist ri
      365.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 602608; 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
      356.5 (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: 6 K/min; Start T: 50 C; End T: 310 C; End time: 10 min; Start time: 1.5 min; CAS no: 602608; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 39(24), 2005, 9547-9560.) NIST Spectra nist ri
      356.59 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 300 C; CAS no: 602608; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri
      356.62 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 300 C; CAS no: 602608; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri
      356.69 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 300 C; CAS no: 602608; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri
      356.95 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 25 C; End T: 295 C; CAS no: 602608; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri
      357.11 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 25 C; End T: 295 C; CAS no: 602608; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2046 (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: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 602608; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      2122.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 305 C; CAS no: 602608; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Robbat, A., Jr.; Corso, N.P.; Doherty, P.J.; Wolf, M.H., Gas chromatographic chemiluminescent detection and evaluation of predictive models for identifying nitrated polycyclic aromatic hydrocarbons in a diesel fuel particulate extract, Anal. Chem., 58, 1986, 2078-2084.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 402.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 200.4±12.9 °C
Index of Refraction: 1.742
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1602.84
ACD/KOC (pH 5.5): 6849.49
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1602.84
ACD/KOC (pH 7.4): 6849.49
Polar Surface Area: 46 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 169.5±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-014  (Modified Grain method)
    Subcooled liquid VP: 8.77E-012 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):  53.51
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.807E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -14.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6408
   Biowin2 (Non-Linear Model)     :   0.4562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1097
   Biowin6 (MITI Non-Linear Model):   0.0684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4605
 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):  1.17E-009 Pa (8.77E-012 mm Hg)
  Log Koa (Koawin est  ): 16.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E+003 
       Octanol/air (Koa) model:  9.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5518 E-12 cm3/molecule-sec
      Half-Life =     1.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.05E+005
      Log Koc:  5.021 

 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 = 0.811 (BCF = 6.471)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.566E+013  hours   (6.523E+011 days)
    Half-Life from Model Lake : 1.708E+014  hours   (7.116E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       8.5e-005        30           1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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