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ChemSpider 2D Image | 2,5,7-Trinitro-9-oxo-9H-fluorene-4-carbonitrile | C14H4N4O7

2,5,7-Trinitro-9-oxo-9H-fluorene-4-carbonitrile

  • Molecular FormulaC14H4N4O7
  • Average mass340.204 Da
  • Monoisotopic mass340.007996 Da
  • ChemSpider ID2508393

More details:

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

2,5,7-Trinitro-9-oxo-9H-fluoren-4-carbonitril [German] [ACD/IUPAC Name]
2,5,7-Trinitro-9-oxo-9H-fluorene-4-carbonitrile [ACD/IUPAC Name]
2,5,7-Trinitro-9-oxo-9H-fluorène-4-carbonitrile [French] [ACD/IUPAC Name]
9H-Fluorene-4-carbonitrile, 2,5,7-trinitro-9-oxo- [ACD/Index Name]
65593-05-7 [RN]

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

ChemDiv1_019708 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 599.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.0±30.1 °C
Index of Refraction: 1.752
Molar Refractivity: 76.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.61
ACD/KOC (pH 5.5): 501.95
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.61
ACD/KOC (pH 7.4): 501.95
Polar Surface Area: 178 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 109.4±5.0 dyne/cm
Molar Volume: 188.1±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  0.8084
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.648E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -13.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0157
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8337  (months      )
   Biowin4 (Primary Survey Model) :   2.9443  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6405
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5797
 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):  2.44E-007 Pa (1.83E-009 mm Hg)
  Log Koa (Koawin est  ): 16.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.3 
       Octanol/air (Koa) model:  5.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0066 E-12 cm3/molecule-sec
      Half-Life =  1618.869 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4375
      Log Koc:  3.641 

 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 = 0.424 (BCF = 2.655)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.686E+012  hours   (1.119E+011 days)
    Half-Life from Model Lake : 2.931E+013  hours   (1.221E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.72e-006       3.89e+004    1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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