ChemSpider 2D Image | 4-Chlorobenzyl 9-oxo-9H-fluorene-3-carboxylate | C21H13ClO3

4-Chlorobenzyl 9-oxo-9H-fluorene-3-carboxylate

  • Molecular FormulaC21H13ClO3
  • Average mass348.779 Da
  • Monoisotopic mass348.055328 Da
  • ChemSpider ID1624247

More details:

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

4-Chlorbenzyl-9-oxo-9H-fluoren-3-carboxylat [German] [ACD/IUPAC Name]
4-Chlorobenzyl 9-oxo-9H-fluorene-3-carboxylate [ACD/IUPAC Name]
9H-Fluorene-3-carboxylic acid, 9-oxo-, (4-chlorophenyl)methyl ester [ACD/Index Name]
9-Oxo-9H-fluorène-3-carboxylate de 4-chlorobenzyle [French] [ACD/IUPAC Name]
(4-chlorophenyl)methyl 9-oxofluorene-3-carboxylate
524044-46-0 [RN]
9-Oxo-9H-fluorene-3-carboxylic acid 4-chloro-benzyl ester

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

AK-918/41945296 [DBID]
ZINC02811726 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 540.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 211.1±25.8 °C
    Index of Refraction: 1.667
    Molar Refractivity: 95.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.30
    ACD/BCF (pH 5.5): 6314.01
    ACD/KOC (pH 5.5): 18274.71
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6314.01
    ACD/KOC (pH 7.4): 18274.71
    Polar Surface Area: 43 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 255.4±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) =  5.35
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  466.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  196.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.06E-009  (Modified Grain method)
        Subcooled liquid VP: 1.96E-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):  0.1694
           log Kow used: 5.35 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.025394 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 :   7.52E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.290E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.35  (KowWin est)
      Log Kaw used:  -8.512  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.862
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5801
       Biowin2 (Non-Linear Model)     :   0.4175
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3395  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3859  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1708
       Biowin6 (MITI Non-Linear Model):   0.0276
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7776
     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):  2.61E-005 Pa (1.96E-007 mm Hg)
      Log Koa (Koawin est  ): 13.862
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.115 
           Octanol/air (Koa) model:  17.9 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.806 
           Mackay model           :  0.902 
           Octanol/air (Koa) model:  0.999 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  80.6991 E-12 cm3/molecule-sec
          Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.590 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): 0.854 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.995E+004
          Log Koc:  4.300 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.545E-003  L/mol-sec
      Kb Half-Life at pH 8:       3.356  years  
      Kb Half-Life at pH 7:      33.558  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.581 (BCF = 381)
           log Kow used: 5.35 (estimated)
     Volatilization from Water:
        Henry LC:  7.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.454E+007  hours   (6.059E+005 days)
        Half-Life from Model Lake : 1.586E+008  hours   (6.609E+006 days)
     Removal In Wastewater Treatment:
        Total removal:              86.07  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    85.34  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       0.00262         2.38         1000       
       Water     6.36            900          1000       
       Soil      63.3            1.8e+003     1000       
       Sediment  30.3            8.1e+003     0          
         Persistence Time: 2.52e+003 hr

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