ChemSpider 2D Image | Tetramethyl 10,13-dioxotricyclo[6.3.3.0~1,8~]tetradec-4-ene-9,11,12,14-tetracarboxylate | C22H26O10

Tetramethyl 10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate

  • Molecular FormulaC22H26O10
  • Average mass450.436 Da
  • Monoisotopic mass450.152588 Da
  • ChemSpider ID3298534

More details:






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

10,13-Dioxotricyclo[6.3.3.01,8]tétradéc-4-ène-9,11,12,14-tétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
3a,9a-Propano-1H-cyclopentacyclooctene-1,3,10,12-tetracarboxylic acid, 2,3,4,5,8,9-hexahydro-2,11-dioxo-, tetramethyl ester [ACD/Index Name]
Tetramethyl 10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate [ACD/IUPAC Name]
Tetramethyl-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-en-9,11,12,14-tetracarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 583.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 252.0±30.2 °C
Index of Refraction: 1.540
Molar Refractivity: 105.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.14
ACD/KOC (pH 5.5): 348.71
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 12.67
ACD/KOC (pH 7.4): 175.80
Polar Surface Area: 139 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 335.6±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2.52E-008 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):  1914
       log Kow used: -0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5161.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.538E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -16.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8756
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2954  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2604
   Biowin6 (MITI Non-Linear Model):   0.9117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7163
 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):  3.36E-006 Pa (2.52E-008 mm Hg)
  Log Koa (Koawin est  ): 16.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  4.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8144 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.011 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3930
      Log Koc:  3.594 

 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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.206E+015  hours   (5.027E+013 days)
    Half-Life from Model Lake : 1.316E+016  hours   (5.484E+014 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       6.98e-010       1.02         1000       
   Water     46              900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr




                    

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