ChemSpider 2D Image | Ethyl 2-oxohexahydro-3a(1H)-pentalenecarboxylate | C11H16O3

Ethyl 2-oxohexahydro-3a(1H)-pentalenecarboxylate

  • Molecular FormulaC11H16O3
  • Average mass196.243 Da
  • Monoisotopic mass196.109940 Da
  • ChemSpider ID9151605

More details:

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

2-Oxohexahydro-3a(1H)-pentalènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3a(1H)-Pentalenecarboxylic acid, hexahydro-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl 2-oxohexahydro-3a(1H)-pentalenecarboxylate [ACD/IUPAC Name]
Ethyl-2-oxohexahydro-3a(1H)-pentalencarboxylat [German] [ACD/IUPAC Name]
[180573-21-1] [RN]
180573-21-1 [RN]
ethyl 2-oxohexahydropentalene-3a(1H)-carboxylate
ethyl 2-oxo-octahydropentalene-3a-carboxylate
Ethyl 2-oxooctahydropentalene-3a-carboxylate
Ethyl2-oxooctahydropentalene-3a-carboxylate
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 279.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.8±3.0 kJ/mol
    Flash Point: 119.3±22.7 °C
    Index of Refraction: 1.513
    Molar Refractivity: 50.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.02
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.34
    ACD/KOC (pH 5.5): 185.33
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.34
    ACD/KOC (pH 7.4): 185.33
    Polar Surface Area: 43 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 168.3±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00247  (Modified Grain method)
    Subcooled liquid VP: 0.00615 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):  2391
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3598.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.668E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -5.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6512
   Biowin2 (Non-Linear Model)     :   0.8933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8183
   Biowin6 (MITI Non-Linear Model):   0.8850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3324
 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):  0.82 Pa (0.00615 mm Hg)
  Log Koa (Koawin est  ): 6.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-006 
       Octanol/air (Koa) model:  1.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000132 
       Mackay model           :  0.000293 
       Octanol/air (Koa) model:  0.000121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1661 E-12 cm3/molecule-sec
      Half-Life =     1.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.95
      Log Koc:  1.623 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.070E-002  L/mol-sec
  Kb Half-Life at pH 8:     158.228  days   
  Kb Half-Life at pH 7:       4.332  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.456 (BCF = 2.855)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6511  hours   (271.3 days)
    Half-Life from Model Lake : 7.115E+004  hours   (2964 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.731           25.2         1000       
   Water     37.3            900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  0.0944          8.1e+003     0          
     Persistence Time: 853 hr

    Click to predict properties on the Chemicalize site


    Advertisement