ChemSpider 2D Image | 2-Nitro-9H-fluorene | C13H9NO2

2-Nitro-9H-fluorene

  • Molecular FormulaC13H9NO2
  • Average mass211.216 Da
  • Monoisotopic mass211.063324 Da
  • ChemSpider ID11338

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

210-138-5 [EINECS]
2-Nitro-9H-fluoren [German] [ACD/IUPAC Name]
2-Nitro-9H-fluorene [ACD/IUPAC Name]
2-Nitro-9H-fluorène [French] [ACD/IUPAC Name]
607-57-8 [RN]
9H-Fluorene, 2-nitro- [ACD/Index Name]
L B656 HHJ ENW [WLN]
[607-57-8]
4-05-00-02149 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1354/0061126 [DBID]
AI3-08839 [DBID]
AIDS019386 [DBID]
AIDS-019386 [DBID]
BRN 1877983 [DBID]
C10923 [DBID]
CCRIS 1189 [DBID]
CHEBI:1224 [DBID]
HSDB 2111 [DBID]
N16754_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      cream powder Oxford University Chemical Safety Data (No longer updated) More details
      Yellow powder Novochemy [NC-29480]
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      36/37-57-60 Alfa Aesar H55744
      40-51/53 Alfa Aesar H55744
      9 Alfa Aesar H55744
      GHS08 Biosynth Q-101155
      H351 Biosynth Q-101155
      H351-H411 Alfa Aesar H55744
      IRRITANT Matrix Scientific 075927
      P281 Biosynth Q-101155
      P281-P273-P308+P313-P391-P405-P501a Alfa Aesar H55744
      Safety glasses, gloves, adequate ventilation. Treat as apossible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar H55744
      Warning Biosynth Q-101155
  • Gas Chromatography
    • Retention Index (Kovats):

      1889 (estimated with error: 83) NIST Spectra mainlib_231648, replib_258318, replib_101262
    • Retention Index (Lee):

      359.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 607578; 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
      351.77 (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: 607578; 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
      350.98 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.24 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 280 C; CAS no: 607578; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Helmig, D.; Arey, J., Analytical chemistry of airborne nitrofluorenes, Int. J. Environ. Anal. Chem., 43, 1991, 219-233.) NIST Spectra nist ri
      353.06 (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: 607578; 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: 607578; 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.) NIST Spectra nist ri
      352.12 (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: 607578; 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
      352.17 (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: 607578; 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
      352.22 (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: 607578; 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
      352.42 (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: 607578; 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
      352.6 (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: 607578; 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):

      2066 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 607578; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXIV. Separation and retention indices with retention increments of some nitrated polynuclear aromatic hydrocarbons on a low-polarity (SE-30) capillary column, J. Chromatogr., 322, 1985, 71-81.) NIST Spectra nist ri
      2090.7 (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: 607578; 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
    • Retention Index (Linear):

      2087 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 140 C; End T: 320 C; CAS no: 607578; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXIV. Separation and retention indices with retention increments of some nitrated polynuclear aromatic hydrocarbons on a low-polarity (SE-30) capillary column, J. Chromatogr., 322, 1985, 71-81.) NIST Spectra nist ri
      2102 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 320 C; CAS no: 607578; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXIV. Separation and retention indices with retention increments of some nitrated polynuclear aromatic hydrocarbons on a low-polarity (SE-30) capillary column, J. Chromatogr., 322, 1985, 71-81.) 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: 374.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 185.2±14.9 °C
Index of Refraction: 1.677
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 516.38
ACD/KOC (pH 5.5): 3044.73
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 516.38
ACD/KOC (pH 7.4): 3044.73
Polar Surface Area: 46 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 160.2±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-012  (Modified Grain method)
    Subcooled liquid VP: 2.49E-010 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):  1288
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.745E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -13.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7012
   Biowin2 (Non-Linear Model)     :   0.6393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0672
   Biowin6 (MITI Non-Linear Model):   0.0519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3257
 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):  3.32E-008 Pa (2.49E-010 mm Hg)
  Log Koa (Koawin est  ): 15.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.4 
       Octanol/air (Koa) model:  375 
   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 = 166.9929 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.769 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   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    :  2.542E+004
      Log Koc:  4.405 

 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 = 0.623 (BCF = 4.202)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+012  hours   (4.226E+010 days)
    Half-Life from Model Lake : 1.106E+013  hours   (4.61E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       4.42e-005       0.85         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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