ChemSpider 2D Image | 2-ethoxyethyl 9-oxo-9H-4-fluorenecarboxylate | C18H16O4

2-ethoxyethyl 9-oxo-9H-4-fluorenecarboxylate

  • Molecular FormulaC18H16O4
  • Average mass296.317 Da
  • Monoisotopic mass296.104858 Da
  • ChemSpider ID1364887

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

2-ethoxyethyl 9-oxo-9H-4-fluorenecarboxylate
2-Ethoxyethyl 9-oxo-9H-fluorene-4-carboxylate [ACD/IUPAC Name]
2-Ethoxyethyl-9-oxo-9H-fluoren-4-carboxylat [German] [ACD/IUPAC Name]
9H-Fluorene-4-carboxylic acid, 9-oxo-, 2-ethoxyethyl ester [ACD/Index Name]
9-Oxo-9H-fluorène-4-carboxylate de 2-éthoxyéthyle [French] [ACD/IUPAC Name]
255714-04-6 [RN]
2-ethoxyethyl 9-oxofluorene-4-carboxylate
2-ETHOXYETHYL-9-OXOFLUORENE-4-CARBOXYLATE
9-Oxo-9H-fluorene-4-carboxylic acid 2-ethoxy-ethyl ester
AC1LW3N7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-249/09786008 [DBID]
EU-0014212 [DBID]
ZINC02051065 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 445.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 197.6±24.0 °C
    Index of Refraction: 1.597
    Molar Refractivity: 81.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 425.76
    ACD/KOC (pH 5.5): 2651.93
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 425.76
    ACD/KOC (pH 7.4): 2651.93
    Polar Surface Area: 53 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 238.6±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-007  (Modified Grain method)
    Subcooled liquid VP: 4.74E-006 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):  23.11
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.317 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 :   2.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.762E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -8.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4401
   Biowin2 (Non-Linear Model)     :   0.2685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4936
   Biowin6 (MITI Non-Linear Model):   0.2724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2451
 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):  0.000632 Pa (4.74E-006 mm Hg)
  Log Koa (Koawin est  ): 12.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00475 
       Octanol/air (Koa) model:  0.385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6637 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.553 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.895000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.780 Hrs
   Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  196.9
      Log Koc:  2.294 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.937 (BCF = 8.641)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.891E+007  hours   (1.621E+006 days)
    Half-Life from Model Lake : 4.245E+008  hours   (1.769E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.000235        1.47         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.458           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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