ChemSpider 2D Image | 2,4,5,7-Tetranitro-9-fluorenone | C13H4N4O9

2,4,5,7-Tetranitro-9-fluorenone

  • Molecular FormulaC13H4N4O9
  • Average mass360.192 Da
  • Monoisotopic mass359.997833 Da
  • ChemSpider ID62979

More details:






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

2,4,5,7-Tetranitro-9-fluorenone
2,4,5,7-Tetranitro-9H-fluoren-9-on [German] [ACD/IUPAC Name]
2,4,5,7-Tetranitro-9H-fluoren-9-one [ACD/IUPAC Name]
2,4,5,7-Tétranitro-9H-fluorén-9-one [French] [ACD/IUPAC Name]
212-018-8 [EINECS]
746-53-2 [RN]
9H-Fluoren-9-one, 2,4,5,7-tetranitro- [ACD/Index Name]
MFCD00001143 [MDL number]
191098-36-9 [RN]
2, 4,5,7-Tetranitro-9-fluorenone
More...

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

BRN 1896718 [DBID]
CCRIS 2912 [DBID]
NSC 116721 [DBID]
NSC116721 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      3247 (estimated with error: 89) NIST Spectra mainlib_67649, replib_230962, replib_210723, replib_267368
    • Retention Index (Lee):

      486.49 (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: 746532; 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, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 616.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 318.4±24.3 °C
Index of Refraction: 1.773
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 13
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.12
ACD/KOC (pH 5.5): 589.75
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.12
ACD/KOC (pH 7.4): 589.75
Polar Surface Area: 200 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 106.8±3.0 dyne/cm
Molar Volume: 192.2±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) =  2.82
    Log Kow (Exper. database match) =  2.40
       Exper. Ref:  Debnath,AK & Hansch,C (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-012  (Modified Grain method)
    Subcooled liquid VP: 1.08E-009 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):  1.516
       log Kow used: 2.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.682E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (exp database)
  Log Kaw used:  -14.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6373
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7023  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8723  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9592
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7938
 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):  1.44E-007 Pa (1.08E-009 mm Hg)
  Log Koa (Koawin est  ): 16.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.8 
       Octanol/air (Koa) model:  9.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0053 E-12 cm3/molecule-sec
      Half-Life =  2022.046 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.642E+004
      Log Koc:  4.561 

 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 = 0.308 (BCF = 2.032)
       log Kow used: 2.40 (expkow database)

 Volatilization from Water:
    Henry LC:  1.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.776E+012  hours   (2.823E+011 days)
    Half-Life from Model Lake : 7.391E+013  hours   (3.08E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       6.73e-007       4.85e+004    1000       
   Water     14              4.32e+003    1000       
   Soil      85.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.32e+003 hr




                    

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