ChemSpider 2D Image | Tetramethyl spiro[5.5]undecane-3,3,9,9-tetracarboxylate | C19H28O8

Tetramethyl spiro[5.5]undecane-3,3,9,9-tetracarboxylate

  • Molecular FormulaC19H28O8
  • Average mass384.421 Da
  • Monoisotopic mass384.178406 Da
  • ChemSpider ID9915440

More details:

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

Spiro[5.5]undécane-3,3,9,9-tétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
Spiro[5.5]undecane-3,3,9,9-tetracarboxylic acid, tetramethyl ester [ACD/Index Name]
Tetramethyl spiro[5.5]undecane-3,3,9,9-tetracarboxylate [ACD/IUPAC Name]
Tetramethyl-spiro[5.5]undecan-3,3,9,9-tetracarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 419.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 178.8±28.8 °C
Index of Refraction: 1.501
Molar Refractivity: 93.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.11
ACD/KOC (pH 5.5): 729.14
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.11
ACD/KOC (pH 7.4): 729.14
Polar Surface Area: 105 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 316.9±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-007  (Modified Grain method)
    Subcooled liquid VP: 9.16E-006 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):  5.286
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.478E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -9.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7095
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3057
   Biowin6 (MITI Non-Linear Model):   0.9876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7576
 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):  0.00122 Pa (9.16E-006 mm Hg)
  Log Koa (Koawin est  ): 12.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00246 
       Octanol/air (Koa) model:  1.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0815 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1748 E-12 cm3/molecule-sec
      Half-Life =     0.879 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.125E+004
      Log Koc:  4.787 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.847E-002  L/mol-sec
  Kb Half-Life at pH 8:     165.509  days   
  Kb Half-Life at pH 7:       4.531  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.878 (BCF = 75.48)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.468E+008  hours   (6.117E+006 days)
    Half-Life from Model Lake : 1.601E+009  hours   (6.673E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       6.44e-005       21.1         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.604           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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