ChemSpider 2D Image | 3-Nitro-9H-fluorene | C13H9NO2

3-Nitro-9H-fluorene

  • Molecular FormulaC13H9NO2
  • Average mass211.216 Da
  • Monoisotopic mass211.063324 Da
  • ChemSpider ID85523

More details:

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

3-Nitro-9H-fluoren [German] [ACD/IUPAC Name]
3-Nitro-9H-fluorene [ACD/IUPAC Name]
3-Nitro-9H-fluorène [French] [ACD/IUPAC Name]
5397-37-5 [RN]
9H-Fluorene, 3-nitro- [ACD/Index Name]
3-05-00-01949 [Beilstein]
3-Nitrofluorene
55296-08-7 [RN]
9H-Fluorene, 3-nitro- (9CI)
Fluorene, 3-nitro-

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

BRN 2213592 [DBID]
NSC 3016 [DBID]
NSC3016 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1889 (estimated with error: 83) NIST Spectra mainlib_360448, replib_156799

    • Retention Index (Lee):

      347.86 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.24 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 280 C; CAS no: 5397375; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Helmig, D.; Arey, J., Analytical chemistry of airborne nitrofluorenes, Int. J. Environ. Anal. Chem., 43, 1991, 219-233.) NIST Spectra nist ri
      328.71 (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: 5397375; 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: 1.3±0.1 g/cm3
Boiling Point: 382.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 190.6±14.9 °C
Index of Refraction: 1.677
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 516.38
ACD/KOC (pH 5.5): 3044.73
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 516.38
ACD/KOC (pH 7.4): 3044.73
Polar Surface Area: 46 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 160.2±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-013  (Modified Grain method)
    Subcooled liquid VP: 6.76E-011 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):  118.4
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.340E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -14.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7012
   Biowin2 (Non-Linear Model)     :   0.6393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0733
   Biowin6 (MITI Non-Linear Model):   0.0672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3914
 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):  9.01E-009 Pa (6.76E-011 mm Hg)
  Log Koa (Koawin est  ): 15.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  333 
       Octanol/air (Koa) model:  1.4E+003 
   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 =   5.6069 E-12 cm3/molecule-sec
      Half-Life =     1.908 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.892 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    :  9320
      Log Koc:  3.969 

 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 = 0.557 (BCF = 3.608)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.661E+012  hours   (1.942E+011 days)
    Half-Life from Model Lake : 5.085E+013  hours   (2.119E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       3.81e-005       45.8         1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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