ChemSpider 2D Image | Tetramethyl 2,6-dioxo-1,3,5,7-adamantanetetracarboxylate | C18H20O10

Tetramethyl 2,6-dioxo-1,3,5,7-adamantanetetracarboxylate

  • Molecular FormulaC18H20O10
  • Average mass396.345 Da
  • Monoisotopic mass396.105652 Da
  • ChemSpider ID916509

More details:

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

2,6-Dioxo-1,3,5,7-adamantanetétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
2,6-Dioxo-adamantane-1,3,5,7-tetracarboxylic acid tetramethyl ester
Tetramethyl 2,6-dioxo-1,3,5,7-adamantanetetracarboxylate [ACD/IUPAC Name]
Tetramethyl 2,6-dioxoadamantane-1,3,5,7-tetracarboxylate
Tetramethyl-2,6-dioxo-1,3,5,7-adamantantetracarboxylat [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1,3,5,7-tetracarboxylic acid, 2,6-dioxo-, tetramethyl ester [ACD/Index Name]
(1r,3r,5r,7r)-Tetramethyl 2,6-dioxoadamantane-1,3,5,7-tetracarboxylate
53120-57-3 [RN]
AC1LLX6D
AGN-PC-0K05JE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00666623 [DBID]
CBDivE_002764 [DBID]
TimTec1_001255 [DBID]
ZINC00783174 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 502.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 220.2±30.2 °C
    Index of Refraction: 1.570
    Molar Refractivity: 85.9±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.21
    ACD/KOC (pH 5.5): 170.52
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.21
    ACD/KOC (pH 7.4): 170.52
    Polar Surface Area: 139 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 70.9±3.0 dyne/cm
    Molar Volume: 261.9±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) =  -1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-008  (Modified Grain method)
    Subcooled liquid VP: 7.03E-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):  5.54e+004
       log Kow used: -1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2172e+005 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.459E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.45  (KowWin est)
  Log Kaw used:  -16.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5335
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9907  (months      )
   Biowin4 (Primary Survey Model) :   3.5335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4944
   Biowin6 (MITI Non-Linear Model):   0.9943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3956
 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):  9.37E-005 Pa (7.03E-007 mm Hg)
  Log Koa (Koawin est  ): 15.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.032 
       Octanol/air (Koa) model:  562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.536 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6950 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.628 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  285.9
      Log Koc:  2.456 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.307E-008  L/mol-sec
  Kb Half-Life at pH 8: 2.644E+005  years  
  Kb Half-Life at pH 7: 2.644E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.075E+015  hours   (1.281E+014 days)
    Half-Life from Model Lake : 3.355E+016  hours   (1.398E+015 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       1.13e-011       4.45         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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