ChemSpider 2D Image | Diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate | C14H18O6

Diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate

  • Molecular FormulaC14H18O6
  • Average mass282.289 Da
  • Monoisotopic mass282.110352 Da
  • ChemSpider ID265830

More details:






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

2,5-Dioxobicyclo[2.2.2]octane-1,4-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
843-59-4 [RN]
Bicyclo[2.2.2]octane-1,4-dicarboxylic acid, 2,5-dioxo-, diethyl ester [ACD/Index Name]
Diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate [ACD/IUPAC Name]
Diethyl-2,5-dioxobicyclo[2.2.2]octan-1,4-dicarboxylat [German] [ACD/IUPAC Name]
[843-59-4] [RN]
1,4-diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate
5,5-diethyl-2,8-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate
AC1L6X4F
AGN-PC-036YMW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
CDS1_000840 [DBID]
DivK1c_001880 [DBID]
Maybridge1_005592 [DBID]
NSC176184 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 393.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 173.5±27.9 °C
Index of Refraction: 1.532
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.49
ACD/KOC (pH 5.5): 66.92
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.49
ACD/KOC (pH 7.4): 66.92
Polar Surface Area: 87 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 213.7±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-005  (Modified Grain method)
    Subcooled liquid VP: 7.78E-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):  1.159e+004
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.493E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -11.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6073
   Biowin2 (Non-Linear Model)     :   0.9430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1091
   Biowin6 (MITI Non-Linear Model):   0.9728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8597
 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):  0.0104 Pa (7.78E-005 mm Hg)
  Log Koa (Koawin est  ): 11.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000289 
       Octanol/air (Koa) model:  0.0561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  0.818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7481 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.515E+009  hours   (2.714E+008 days)
    Half-Life from Model Lake : 7.107E+010  hours   (2.961E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.11e-006       14.5         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 985 hr




                    

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