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Search term: MF = 'C_{13}H_{8}N_{2}O_{4}'
ChemSpider 2D Image | 2,5-DINITROFLUORENE | C13H8N2O4

2,5-DINITROFLUORENE

  • Molecular FormulaC13H8N2O4
  • Average mass256.214 Da
  • Monoisotopic mass256.048401 Da
  • ChemSpider ID25170

More details:

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

15110-74-4 [RN]
2,5-Dinitro-9H-fluoren [German] [ACD/IUPAC Name]
2,5-Dinitro-9H-fluorene [ACD/IUPAC Name]
2,5-Dinitro-9H-fluorène [French] [ACD/IUPAC Name]
2,5-DINITROFLUORENE
9H-Fluorene, 2,5-dinitro- [ACD/Index Name]
L B656 HHJ CNW KNW [WLN]
"2,5-DINITRO-9H-FLUORENE"
"2,5-DINITRO-9H-FLUORENE"|"2,5-DINITRO-9H-FLUORENE"
[15110-74-4] [RN]
More...

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

AIDS019510 [DBID]
AIDS-019510 [DBID]
BRN 2058969 [DBID]
CCRIS 4631 [DBID]
NSC 12273 [DBID]
NSC12273 [DBID]
ZINC01724406 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2285 (estimated with error: 83) NIST Spectra mainlib_135515

    • Retention Index (Lee):

      430.32 (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: 15110744; 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: 1.5±0.1 g/cm3
Boiling Point: 451.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 229.9±19.6 °C
Index of Refraction: 1.705
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 387.85
ACD/KOC (pH 5.5): 2480.70
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 387.85
ACD/KOC (pH 7.4): 2480.70
Polar Surface Area: 92 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 172.0±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-015  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  39.35
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.473E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -16.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3747
   Biowin2 (Non-Linear Model)     :   0.0707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2563
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5101
 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):  1.69E-010 Pa (1.27E-012 mm Hg)
  Log Koa (Koawin est  ): 17.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+004 
       Octanol/air (Koa) model:  2.35E+005 
   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 =   1.7656 E-12 cm3/molecule-sec
      Half-Life =     6.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.695 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    :  1.097E+004
      Log Koc:  4.040 

 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 = 0.417 (BCF = 2.611)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+015  hours   (5.427E+013 days)
    Half-Life from Model Lake : 1.421E+016  hours   (5.92E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       9.62e-006       145          1000       
   Water     33.8            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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