ChemSpider 2D Image | TNF | C13H5N3O7

TNF

  • Molecular FormulaC13H5N3O7
  • Average mass315.195 Da
  • Monoisotopic mass315.012756 Da
  • ChemSpider ID8207

More details:

Featured data source
The Merck Index Online

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

129-79-3 [RN]
2,4,7-Trinitro-9H-fluoren-9-on [German] [ACD/IUPAC Name]
2,4,7-Trinitro-9H-fluoren-9-one [ACD/IUPAC Name]
2,4,7-Trinitro-9H-fluorén-9-one [French] [ACD/IUPAC Name]
2,4,7-trinitrofluorenone
204-965-0 [EINECS]
9H-Fluoren-9-one, 2,4,7-trinitro- [ACD/Index Name]
B2290YT0WB
TNF
trinitrofluorenone
More...

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

AI3-17164 [DBID]
CCRIS 1298 [DBID]
HSDB 5408 [DBID]
NSC 12367 [DBID]
NSC12367 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 561.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 292.3±22.9 °C
Index of Refraction: 1.751
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.44
ACD/KOC (pH 5.5): 709.15
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.44
ACD/KOC (pH 7.4): 709.15
Polar Surface Area: 155 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 93.5±3.0 dyne/cm
Molar Volume: 180.4±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) =  3.00
    Log Kow (Exper. database match) =  2.42
       Exper. Ref:  Debnath,AK & Hansch,C (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-010  (Modified Grain method)
    MP  (exp database):  176 deg C
    Subcooled liquid VP: 2.86E-008 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):  2.712
       log Kow used: 2.42 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (exp database)
  Log Kaw used:  -11.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3108
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9714  (months      )
   Biowin4 (Primary Survey Model) :   3.0456  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6295
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6752
 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):  3.81E-006 Pa (2.86E-008 mm Hg)
  Log Koa (Koawin est  ): 14.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  37.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2065 E-12 cm3/molecule-sec
      Half-Life =    51.807 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7225
      Log Koc:  3.859 

 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 = 0.323 (BCF = 2.106)
       log Kow used: 2.42 (expkow database)

 Volatilization from Water:
    Henry LC:  4.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.499E+010  hours   (1.041E+009 days)
    Half-Life from Model Lake : 2.726E+011  hours   (1.136E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       4.28e-006       1.24e+003    1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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