ChemSpider 2D Image | 3,4-Dimethylphenyl 9-oxo-9H-fluorene-3-carboxylate | C22H16O3

3,4-Dimethylphenyl 9-oxo-9H-fluorene-3-carboxylate

  • Molecular FormulaC22H16O3
  • Average mass328.361 Da
  • Monoisotopic mass328.109955 Da
  • ChemSpider ID669071

More details:

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

3,4-Dimethylphenyl 9-oxo-9H-fluorene-3-carboxylate [ACD/IUPAC Name]
3,4-Dimethylphenyl-9-oxo-9H-fluoren-3-carboxylat [German] [ACD/IUPAC Name]
9H-Fluorene-3-carboxylic acid, 9-oxo-, 3,4-dimethylphenyl ester [ACD/Index Name]
9-Oxo-9H-fluorène-3-carboxylate de 3,4-diméthylphényle [French] [ACD/IUPAC Name]
(3,4-dimethylphenyl) 9-oxofluorene-3-carboxylate
312592-28-2 [RN]
9-Oxo-9H-fluorene-3-carboxylic acid 3,4-dimethyl-phenyl ester

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

AG-205/33169008 [DBID]
ZINC00240417 [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: 507.4±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 224.0±24.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.87
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4575.09
    ACD/KOC (pH 5.5): 14511.32
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4575.09
    ACD/KOC (pH 7.4): 14511.32
    Polar Surface Area: 43 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 260.8±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) =  5.31
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  458.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  192.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.13E-009  (Modified Grain method)
        Subcooled liquid VP: 2.95E-007 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):  0.2434
           log Kow used: 5.31 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.036035 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.66E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.106E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.31  (KowWin est)
      Log Kaw used:  -7.636  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.946
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8816
       Biowin2 (Non-Linear Model)     :   0.9580
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4415  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4437  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3557
       Biowin6 (MITI Non-Linear Model):   0.1059
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0161
     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):  3.93E-005 Pa (2.95E-007 mm Hg)
      Log Koa (Koawin est  ): 12.946
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0763 
           Octanol/air (Koa) model:  2.17 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.734 
           Mackay model           :  0.859 
           Octanol/air (Koa) model:  0.994 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  84.2411 E-12 cm3/molecule-sec
          Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.524 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): 0.796 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.789E+004
          Log Koc:  4.253 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.188E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.849  years  
      Kb Half-Life at pH 7:      18.492  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.549 (BCF = 354.3)
           log Kow used: 5.31 (estimated)
     Volatilization from Water:
        Henry LC:  5.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.874E+006  hours   (7.81E+004 days)
        Half-Life from Model Lake : 2.045E+007  hours   (8.52E+005 days)
     Removal In Wastewater Treatment:
        Total removal:              85.36  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    84.63  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       0.0118          2.3          1000       
       Water     6.94            900          1000       
       Soil      62.5            1.8e+003     1000       
       Sediment  30.5            8.1e+003     0          
         Persistence Time: 2.31e+003 hr

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