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Search term: MF = 'C_{21}H_{15}NO_{2}'
ChemSpider 2D Image | N-Benzyl-9-oxo-9H-fluorene-4-carboxamide | C21H15NO2

N-Benzyl-9-oxo-9H-fluorene-4-carboxamide

  • Molecular FormulaC21H15NO2
  • Average mass313.349 Da
  • Monoisotopic mass313.110291 Da
  • ChemSpider ID4465439

More details:

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

9H-Fluorene-4-carboxamide, 9-oxo-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-9-oxo-9H-fluoren-4-carboxamid [German] [ACD/IUPAC Name]
N-Benzyl-9-oxo-9H-fluorene-4-carboxamide [ACD/IUPAC Name]
N-Benzyl-9-oxo-9H-fluorène-4-carboxamide [French] [ACD/IUPAC Name]
(9-OXOFLUOREN-4-YL)-N-BENZYL CARBOXAMIDE
(9-oxofluoren-4-yl)-N-benzylcarboxamide
445220-41-7 [RN]
9-Oxo-9H-fluorene-4-carboxylic acid benzylamide
MFCD03070355
N-benzyl-9-oxofluorene-4-carboxamide

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

A4074/0173592 [DBID]
ZINC04782868 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 563.0±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 210.6±27.2 °C
    Index of Refraction: 1.672
    Molar Refractivity: 92.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 467.76
    ACD/KOC (pH 5.5): 2836.65
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 467.76
    ACD/KOC (pH 7.4): 2836.65
    Polar Surface Area: 46 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 245.9±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-011  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  0.1213
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.274E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -11.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9434
   Biowin2 (Non-Linear Model)     :   0.9306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0672
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0580
 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):  4.48E-007 Pa (3.36E-009 mm Hg)
  Log Koa (Koawin est  ): 16.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7 
       Octanol/air (Koa) model:  3.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0772 E-12 cm3/molecule-sec
      Half-Life =     0.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.001E+004
      Log Koc:  4.301 

 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 = 1.902 (BCF = 79.71)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.102E+010  hours   (8.759E+008 days)
    Half-Life from Model Lake : 2.293E+011  hours   (9.556E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.000136        12.8         1000       
   Water     10.1            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  7.06            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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