ChemSpider 2D Image | Tetramethyl 3,7-dioxobicyclo[3.3.1]nonane-2,4,6,8-tetracarboxylate | C17H20O10

Tetramethyl 3,7-dioxobicyclo[3.3.1]nonane-2,4,6,8-tetracarboxylate

  • Molecular FormulaC17H20O10
  • Average mass384.335 Da
  • Monoisotopic mass384.105652 Da
  • ChemSpider ID3791598

More details:

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

3,7-Dioxobicyclo[3.3.1]nonane-2,4,6,8-tétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
Bicyclo[3.3.1]nonane-2,4,6,8-tetracarboxylic acid, 3,7-dioxo-, tetramethyl ester [ACD/Index Name]
Tetramethyl 3,7-dioxobicyclo[3.3.1]nonane-2,4,6,8-tetracarboxylate [ACD/IUPAC Name]
Tetramethyl-3,7-dioxobicyclo[3.3.1]nonan-2,4,6,8-tetracarboxylat [German] [ACD/IUPAC Name]
3,7-DIOXO-BICYCLO(3.3.1)NONANE-2,4,6,8-TETRACARBOXYLIC ACID TETRAMETHYL ESTER

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

Density: 1.4±0.1 g/cm3
Boiling Point: 510.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 224.0±30.2 °C
Index of Refraction: 1.500
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.22
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 36.68
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.02
Polar Surface Area: 139 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 284.1±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) =  -1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-008  (Modified Grain method)
    Subcooled liquid VP: 5.94E-007 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):  7.014e+004
       log Kow used: -1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9055e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.666E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.48  (KowWin est)
  Log Kaw used:  -16.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2750
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8657  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1646  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2752
   Biowin6 (MITI Non-Linear Model):   0.9183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5381
 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):  7.92E-005 Pa (5.94E-007 mm Hg)
  Log Koa (Koawin est  ): 15.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0379 
       Octanol/air (Koa) model:  308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.578 
       Mackay model           :  0.752 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0908 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.665 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192.9
      Log Koc:  2.285 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.376E-004  L/mol-sec
  Kb Half-Life at pH 8:     159.600  years  
  Kb Half-Life at pH 7:    1595.997  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.774E+015  hours   (7.392E+013 days)
    Half-Life from Model Lake : 1.935E+016  hours   (8.064E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.14e-011       3.33         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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