ChemSpider 2D Image | 2-Nitro-9-fluorenone | C13H7NO3

2-Nitro-9-fluorenone

  • Molecular FormulaC13H7NO3
  • Average mass225.200 Da
  • Monoisotopic mass225.042587 Da
  • ChemSpider ID17335

More details:






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

2-Nitro-9-fluorenone
2-Nitro-9H-fluoren-9-on [German] [ACD/IUPAC Name]
2-Nitro-9H-fluoren-9-one [ACD/IUPAC Name]
2-Nitro-9H-fluorén-9-one [French] [ACD/IUPAC Name]
9H-Fluoren-9-one, 2-nitro- [ACD/Index Name]
[3096-52-4]
2-nitrofluoren-9-one
2-NITROFLUOREN-9-ONE|2-NITRO-9H-FLUOREN-9-ONE
2-Nitrofluorenone
3096-52-4 [RN]
More...

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

299758_ALDRICH [DBID]
AG-690/32513034 [DBID]
BRN 2052959 [DBID]
CCRIS 2540 [DBID]
NSC 12365 [DBID]
NSC12365 [DBID]
ZINC00120441 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37-60 Alfa Aesar H55699
      36/37/38 Alfa Aesar H55699
      H315-H319-H335 Alfa Aesar H55699
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H55699
      Warning Alfa Aesar H55699
  • Gas Chromatography
    • Retention Index (Kovats):

      2060 (estimated with error: 89) NIST Spectra mainlib_230918, replib_80575
    • Retention Index (Lee):

      364.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: XX C ^ X C/min -> 170 C ^ 40 C/min -> 300 C (5 min); Check the values XX and X (bad xerox copy); CAS no: 3096524; Active phase: BP-5; Data type: Lee RI; Authors: Kelly, G.W.; Bartle, K.D.; Clifford, A.A.; Robinson, R.E., Application of coupled LC-GC to the analysis of the polar fraction of diesel particulate matter, J. Hi. Res. Chromatogr., 15, 1992, 526-530.) NIST Spectra nist ri
      366.8 (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: 3096524; 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
      366.83 (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: 3096524; 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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 419.0±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 215.1±15.7 °C
Index of Refraction: 1.699
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 142.29
ACD/KOC (pH 5.5): 1210.18
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 142.29
ACD/KOC (pH 7.4): 1210.18
Polar Surface Area: 63 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 156.7±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-007  (Modified Grain method)
    Subcooled liquid VP: 1.63E-005 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):  1.357
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -6.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3421
   Biowin2 (Non-Linear Model)     :   0.0411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5094  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0298
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4379
 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):  0.00217 Pa (1.63E-005 mm Hg)
  Log Koa (Koawin est  ): 10.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.00527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0475 
       Mackay model           :  0.0994 
       Octanol/air (Koa) model:  0.297 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6610 E-12 cm3/molecule-sec
      Half-Life =     4.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1243
      Log Koc:  3.094 

 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 = 1.054 (BCF = 11.32)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.291E+005  hours   (1.371E+004 days)
    Half-Life from Model Lake :  3.59E+006  hours   (1.496E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0207          96.5         1000       
   Water     11.9            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.635           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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