ChemSpider 2D Image | Diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate | C14H20O6

Diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate

  • Molecular FormulaC14H20O6
  • Average mass284.305 Da
  • Monoisotopic mass284.125977 Da
  • ChemSpider ID2113999

More details:

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

1-Oxaspiro[4.4]nonane-3,4-dicarboxylic acid, 2-oxo-, diethyl ester [ACD/Index Name]
2-Oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate [ACD/IUPAC Name]
Diethyl-2-oxo-1-oxaspiro[4.4]nonan-3,4-dicarboxylat [German] [ACD/IUPAC Name]
142183-69-5 [RN]
2-Oxo-1-oxa-spiro[4.4]nonane-3,4-dicarboxylic acid
2-OXO-1-OXA-SPIRO[4.4]NONANE-3,4-DICARBOXYLIC ACID DIETHYL ESTER
2-Oxo-1-oxa-spiro[4.4]nonane-3,4-dicarboxylic aciddiethyl ester
diethyl ester
MFCD00421500

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

MLS000061160 [DBID]
SMR000069228 [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: 434.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 193.3±28.8 °C
    Index of Refraction: 1.497
    Molar Refractivity: 68.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 9.98
    ACD/KOC (pH 5.5): 180.68
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 9.98
    ACD/KOC (pH 7.4): 180.63
    Polar Surface Area: 79 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 43.9±5.0 dyne/cm
    Molar Volume: 233.4±5.0 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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-005  (Modified Grain method)
    Subcooled liquid VP: 5.21E-005 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):  1061
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  570.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -7.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9508
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7794  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9710  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1686
   Biowin6 (MITI Non-Linear Model):   0.9744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5091
 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):  0.00695 Pa (5.21E-005 mm Hg)
  Log Koa (Koawin est  ): 8.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000432 
       Octanol/air (Koa) model:  9.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0154 
       Mackay model           :  0.0334 
       Octanol/air (Koa) model:  0.00762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6698 E-12 cm3/molecule-sec
      Half-Life =     1.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1218
      Log Koc:  3.085 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.341 (BCF = 2.191)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.052E+005  hours   (2.938E+004 days)
    Half-Life from Model Lake : 7.693E+006  hours   (3.205E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0302          33.5         1000       
   Water     31.1            360          1000       
   Soil      68.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 632 hr

    Click to predict properties on the Chemicalize site


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