ChemSpider 2D Image | 2,3-Fluoranthenedione | C16H8O2

2,3-Fluoranthenedione

  • Molecular FormulaC16H8O2
  • Average mass232.234 Da
  • Monoisotopic mass232.052429 Da
  • ChemSpider ID20189

More details:

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

2,3-Fluoranthendion [German] [ACD/IUPAC Name]
2,3-Fluoranthenedione [ACD/Index Name] [ACD/IUPAC Name]
2,3-Fluoranthènedione [French] [ACD/IUPAC Name]
Fluoranthen-2,3-dione
2,3-DIHYDROFLUORANTHENE-2,3-DIONE
5386-28-7 [RN]
Fluoranthene 2,3-quinone
fluoranthene-2,3-dione

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

BRN 2372042 [DBID]
CCRIS 2181 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 444.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 190.6±14.4 °C
Index of Refraction: 1.733
Molar Refractivity: 65.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.73
ACD/KOC (pH 5.5): 1200.68
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.73
ACD/KOC (pH 7.4): 1200.68
Polar Surface Area: 34 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 164.3±5.0 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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-007  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  23.99
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -8.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6370
   Biowin2 (Non-Linear Model)     :   0.4282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0789
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1603
 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):  0.00227 Pa (1.7E-005 mm Hg)
  Log Koa (Koawin est  ): 11.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0456 
       Mackay model           :  0.0957 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.3953 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.995001 E-17 cm3/molecule-sec
      Half-Life =     0.096 Days (at 7E11 mol/cm3)
      Half-Life =      2.293 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  467.7
      Log Koc:  2.670 

 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 = 2.087 (BCF = 122.2)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.484E+006  hours   (1.868E+005 days)
    Half-Life from Model Lake : 4.891E+007  hours   (2.038E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.0015          1.1          1000       
   Water     11.6            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.12            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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