ChemSpider 2D Image | 4-[(E)-(4-Nitrobenzylidene)amino]-9H-fluoren-9-one | C20H12N2O3

4-[(E)-(4-Nitrobenzylidene)amino]-9H-fluoren-9-one

  • Molecular FormulaC20H12N2O3
  • Average mass328.321 Da
  • Monoisotopic mass328.084778 Da
  • ChemSpider ID217651

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-(4-Nitrobenzyliden)amino]-9H-fluoren-9-on [German] [ACD/IUPAC Name]
4-[(E)-(4-Nitrobenzylidene)amino]-9H-fluoren-9-one [ACD/IUPAC Name]
4-[(E)-(4-Nitrobenzylidène)amino]-9H-fluorén-9-one [French] [ACD/IUPAC Name]
9H-Fluoren-9-one, 4-[[(1E)-(4-nitrophenyl)methylene]amino]- [ACD/Index Name]
4-[(4-nitrophenyl)methylideneamino]fluoren-9-one
4-{[(e)-(4-nitrophenyl)methylidene]amino}-9h-fluoren-9-one
6957-64-8 [RN]
87378-94-7 [RN]

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

NCIOpen2_008068 [DBID]
NSC65927 [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: 578.4±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.6±28.2 °C
Index of Refraction: 1.684
Molar Refractivity: 94.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1132.68
ACD/KOC (pH 5.5): 5342.29
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1132.70
ACD/KOC (pH 7.4): 5342.38
Polar Surface Area: 75 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 247.8±7.0 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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-010  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.03262
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.549E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -8.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2930
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2538
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7865
 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):  3.56E-006 Pa (2.67E-008 mm Hg)
  Log Koa (Koawin est  ): 13.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  4.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9934 E-12 cm3/molecule-sec
      Half-Life =     1.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.597E+005
      Log Koc:  5.203 

 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 = 1.984 (BCF = 96.41)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.174E+007  hours   (9.058E+005 days)
    Half-Life from Model Lake : 2.372E+008  hours   (9.882E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.015           28.5         1000       
   Water     9.88            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  8.89            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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