ChemSpider 2D Image | 2-Oxo-1,2-diphenylethyl 9-oxo-9H-fluorene-3-carboxylate | C28H18O4

2-Oxo-1,2-diphenylethyl 9-oxo-9H-fluorene-3-carboxylate

  • Molecular FormulaC28H18O4
  • Average mass418.440 Da
  • Monoisotopic mass418.120514 Da
  • ChemSpider ID2172295

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

2-Oxo-1,2-diphenylethyl 9-oxo-9H-fluorene-3-carboxylate [ACD/IUPAC Name]
2-Oxo-1,2-diphenylethyl-9-oxo-9H-fluoren-3-carboxylat [German] [ACD/IUPAC Name]
9H-Fluorene-3-carboxylic acid, 9-oxo-, 2-oxo-1,2-diphenylethyl ester [ACD/Index Name]
9-Oxo-9H-fluorène-3-carboxylate de 2-oxo-1,2-diphényléthyle [French] [ACD/IUPAC Name]
(2-oxo-1,2-diphenylethyl) 9-oxofluorene-3-carboxylate
[(1S)-2-oxo-1,2-diphenylethyl] 9-oxofluorene-3-carboxylate
313394-96-6 [RN]
9-Oxo-9H-fluorene-3-carboxylic acid 2-oxo-1,2-diphenyl-ethyl ester
AC1MFPS0
AGN-PC-0K8QBJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12623088 [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: 649.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 280.6±30.2 °C
    Index of Refraction: 1.672
    Molar Refractivity: 119.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.75
    ACD/LogD (pH 5.5): 5.65
    ACD/BCF (pH 5.5): 11521.43
    ACD/KOC (pH 5.5): 28107.02
    ACD/LogD (pH 7.4): 5.65
    ACD/BCF (pH 7.4): 11521.43
    ACD/KOC (pH 7.4): 28107.02
    Polar Surface Area: 60 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 320.1±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) =  5.47
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  558.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  240.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.11E-012  (Modified Grain method)
        Subcooled liquid VP: 8.68E-010 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):  0.04962
           log Kow used: 5.47 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0092323 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.57E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.561E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.47  (KowWin est)
      Log Kaw used:  -11.408  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.878
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9924
       Biowin2 (Non-Linear Model)     :   0.9789
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4137  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4383  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1703
       Biowin6 (MITI Non-Linear Model):   0.0319
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8630
     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):  1.16E-007 Pa (8.68E-010 mm Hg)
      Log Koa (Koawin est  ): 16.878
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  25.9 
           Octanol/air (Koa) model:  1.85E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  86.2650 E-12 cm3/molecule-sec
          Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.488 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.910000 E-17 cm3/molecule-sec
          Half-Life =     0.394 Days (at 7E11 mol/cm3)
          Half-Life =      9.452 Hrs
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.189E+004
          Log Koc:  4.913 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  9.968E-004  L/mol-sec
      Kb Half-Life at pH 8:      22.034  years  
      Kb Half-Life at pH 7:     220.339  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.676 (BCF = 474)
           log Kow used: 5.47 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.251E+010  hours   (5.214E+008 days)
        Half-Life from Model Lake : 1.365E+011  hours   (5.689E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              87.89  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    87.15  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       0.000775        2.26         1000       
       Water     5.64            900          1000       
       Soil      60.3            1.8e+003     1000       
       Sediment  34              8.1e+003     0          
         Persistence Time: 2.7e+003 hr
    
    
    
    
                        

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