ChemSpider 2D Image | 3,9-Dinitrofluoranthene | C16H8N2O4

3,9-Dinitrofluoranthene

  • Molecular FormulaC16H8N2O4
  • Average mass292.246 Da
  • Monoisotopic mass292.048401 Da
  • ChemSpider ID28928

More details:

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

22506-53-2 [RN]
3,9-Dinitrofluoranthen [German] [ACD/IUPAC Name]
3,9-Dinitrofluoranthene [ACD/IUPAC Name]
3,9-Dinitrofluoranthène [French] [ACD/IUPAC Name]
Fluoranthene, 3,9-dinitro- [ACD/Index Name]
3,9-Dinitro-fluoranthene
4,12-Dinitrofluoranthene
Fluoranthene, 3,9-dinitro

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

I5MM6K7AJL [DBID]
BRN 2157467 [DBID]
CCRIS 2057 [DBID]
HSDB 7090 [DBID]
UNII:I5MM6K7AJL [DBID]
UNII-I5MM6K7AJL [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Lee):

      487.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 57 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 320 C; CAS no: 22506532; Active phase: DB-5; Data type: Lee RI; Authors: Ramdahl, Th.; Arey, J.; Zielinska, B.; Atkinson, R.; Winer, A.M., Analysis of dinitrofluoranthenes by high resolution capillary gas chromatography/mass spectrometry, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 515-517.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 525.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 268.2±16.0 °C
Index of Refraction: 1.888
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2152.18
ACD/KOC (pH 5.5): 8458.06
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2152.18
ACD/KOC (pH 7.4): 8458.06
Polar Surface Area: 92 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 83.2±3.0 dyne/cm
Molar Volume: 185.7±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-017  (Modified Grain method)
    Subcooled liquid VP: 6.64E-015 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):  4.037
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.941E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -17.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3544
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5822  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6140  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2914
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5791
 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):  8.85E-013 Pa (6.64E-015 mm Hg)
  Log Koa (Koawin est  ): 20.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E+006 
       Octanol/air (Koa) model:  3.94E+007 
   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 =   6.0337 E-12 cm3/molecule-sec
      Half-Life =     1.773 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.272 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    :  4.119E+005
      Log Koc:  5.615 

 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 = 1.123 (BCF = 13.28)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.808E+016  hours   (1.17E+015 days)
    Half-Life from Model Lake : 3.064E+017  hours   (1.277E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       3.07e-005       42.6         1000       
   Water     14.6            4.32e+003    1000       
   Soil      85.3            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 4.21e+003 hr

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