ChemSpider 2D Image | Tetramethyl 2,7-dioxotricyclo[6.2.0.0~3,6~]decane-4,5,9,10-tetracarboxylate | C18H20O10

Tetramethyl 2,7-dioxotricyclo[6.2.0.03,6]decane-4,5,9,10-tetracarboxylate

  • Molecular FormulaC18H20O10
  • Average mass396.345 Da
  • Monoisotopic mass396.105652 Da
  • ChemSpider ID321188

More details:

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

2,7-Dioxotricyclo[6.2.0.03,6]décane-4,5,9,10-tétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
Tetramethyl 2,7-dioxotricyclo[6.2.0.03,6]decane-4,5,9,10-tetracarboxylate [ACD/IUPAC Name]
Tetramethyl-2,7-dioxotricyclo[6.2.0.03,6]decan-4,5,9,10-tetracarboxylat [German] [ACD/IUPAC Name]
Tricyclo[6.2.0.03,6]decane-4,5,9,10-tetracarboxylic acid, 2,7-dioxo-, tetramethyl ester [ACD/Index Name]
MFCD03931275
TETRAMETHYL 2,7-DIOXOTRICYCLO[6.2.0.0(3,6)]DECANE-4,5,9,10-TETRACARBOXYLATE

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

AIDS132008 [DBID]
AIDS-132008 [DBID]
NCI60_007721 [DBID]
NSC625143 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 528.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 232.2±30.2 °C
Index of Refraction: 1.522
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.00
ACD/KOC (pH 5.5): 57.06
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.00
ACD/KOC (pH 7.4): 57.06
Polar Surface Area: 139 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 282.9±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) =  -1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 3.74E-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):  1.44e+005
       log Kow used: -1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-019  atm-m3/mole
   Group Method:   3.38E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.658E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.93  (KowWin est)
  Log Kaw used:  -16.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2692
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8392  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1473  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2446
   Biowin6 (MITI Non-Linear Model):   0.8288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7370
 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):  4.99E-005 Pa (3.74E-007 mm Hg)
  Log Koa (Koawin est  ): 14.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0602 
       Octanol/air (Koa) model:  186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.685 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9187 E-12 cm3/molecule-sec
      Half-Life =     0.897 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  363.2
      Log Koc:  2.560 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.802E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.704  days   
  Kb Half-Life at pH 7:     167.041  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-023 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.449E+019  hours   (1.437E+018 days)
    Half-Life from Model Lake : 3.762E+020  hours   (1.568E+019 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       3.07e-015       21.5         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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