ChemSpider 2D Image | 1-ethoxycarbonylbicyclo[2.2.2]octane-4-carboxylic acid | C12H18O4

1-ethoxycarbonylbicyclo[2.2.2]octane-4-carboxylic acid

  • Molecular FormulaC12H18O4
  • Average mass226.269 Da
  • Monoisotopic mass226.120514 Da
  • ChemSpider ID266104

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

1-ethoxycarbonylbicyclo[2.2.2]octane-4-carboxylic acid
4-(Ethoxycarbonyl)bicyclo[2.2.2]octan-1-carbonsäure [German] [ACD/IUPAC Name]
4-(Ethoxycarbonyl)bicyclo[2.2.2]octane-1-carboxylic acid [ACD/IUPAC Name]
834-50-4 [RN]
Acide 4-(éthoxycarbonyl)bicyclo[2.2.2]octane-1-carboxylique [French] [ACD/IUPAC Name]
Bicyclo[2.2.2]octane-1,4-dicarboxylic acid, monoethyl ester [ACD/Index Name]
4-(Ethoxycarbonyl)bicyclo-[2.2.2]octane-1-carboxylic acid
4-(Ethoxycarbonyl)bicyclo-[2.2.2]octane-1-carboxylicacid
4-(ethoxycarbonyl)bicyclo[2.2.2]octanecarboxylic acid
4-ethoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_002030 [DBID]
NSC177416 [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: 336.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±6.0 kJ/mol
    Flash Point: 125.2±21.4 °C
    Index of Refraction: 1.544
    Molar Refractivity: 56.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 3.95
    ACD/KOC (pH 5.5): 55.54
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 178.8±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000354 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):  343
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2303.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.698E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -6.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5188
   Biowin2 (Non-Linear Model)     :   0.7449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7797  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8289  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8673
   Biowin6 (MITI Non-Linear Model):   0.9038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2474
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0472 Pa (0.000354 mm Hg)
  Log Koa (Koawin est  ): 9.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E-005 
       Octanol/air (Koa) model:  0.00144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00229 
       Mackay model           :  0.00506 
       Octanol/air (Koa) model:  0.103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6600 E-12 cm3/molecule-sec
      Half-Life =     1.003 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.65
      Log Koc:  1.576 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.144E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.919  years  
  Kb Half-Life at pH 7:      19.191  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.595E+005  hours   (1.498E+004 days)
    Half-Life from Model Lake : 3.922E+006  hours   (1.634E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.0425          24.1         1000       
   Water     17.7            360          1000       
   Soil      82.1            720          1000       
   Sediment  0.195           3.24e+003    0          
     Persistence Time: 755 hr

    Click to predict properties on the Chemicalize site


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