ChemSpider 2D Image | 4-Benzoyl-2-nitrophenyl 9H-fluorene-9-acetate | C28H19NO5

4-Benzoyl-2-nitrophenyl 9H-fluorene-9-acetate

  • Molecular FormulaC28H19NO5
  • Average mass449.454 Da
  • Monoisotopic mass449.126312 Da
  • ChemSpider ID113229

More details:






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

4-Benzoyl-2-nitrophenyl 9H-fluoren-9-ylacetate [ACD/IUPAC Name]
4-Benzoyl-2-nitrophenyl 9H-fluorene-9-acetate
4-Benzoyl-2-nitrophenyl-9H-fluoren-9-ylacetat [German] [ACD/IUPAC Name]
9H-Fluorén-9-ylacétate de 4-benzoyl-2-nitrophényle [French] [ACD/IUPAC Name]
9H-Fluorene-9-acetic acid, 4-benzoyl-2-nitrophenyl ester [ACD/Index Name]
148832-03-5 [RN]
9H-Fluorene-9-aceticacid, 4-benzoyl-2-nitrophenyl ester
Nitrobenzophenol 9-fluoreneacetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 651.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 254.3±33.5 °C
Index of Refraction: 1.658
Molar Refractivity: 125.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22254.91
ACD/KOC (pH 5.5): 45027.04
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22254.91
ACD/KOC (pH 7.4): 45027.04
Polar Surface Area: 89 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 341.4±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-013  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  0.0004528
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0003914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.998E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -10.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5923
   Biowin2 (Non-Linear Model)     :   0.5301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1012  (months      )
   Biowin4 (Primary Survey Model) :   3.2340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1800
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9621
 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):  7.83E-009 Pa (5.87E-011 mm Hg)
  Log Koa (Koawin est  ): 16.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  383 
       Octanol/air (Koa) model:  1.64E+004 
   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 =  12.0424 E-12 cm3/molecule-sec
      Half-Life =     0.888 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.658 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    :  1.666E+006
      Log Koc:  6.222 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.844E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.721  days   
  Kb Half-Life at pH 7:     117.215  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.987 (BCF = 970.1)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.465E+009  hours   (1.86E+008 days)
    Half-Life from Model Lake : 4.871E+010  hours   (2.03E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.0173          21.3         1000       
   Water     2.77            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  45.9            1.3e+004     0          
     Persistence Time: 4.86e+003 hr




                    

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