ChemSpider 2D Image | Tetramethyl 2,6-dioxospiro[3.3]heptane-1,3,5,7-tetracarboxylate | C15H16O10

Tetramethyl 2,6-dioxospiro[3.3]heptane-1,3,5,7-tetracarboxylate

  • Molecular FormulaC15H16O10
  • Average mass356.281 Da
  • Monoisotopic mass356.074341 Da
  • ChemSpider ID2034406

More details:

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

2,6-Dioxospiro[3.3]heptane-1,3,5,7-tétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
Spiro[3.3]heptane-1,3,5,7-tetracarboxylic acid, 2,6-dioxo-, tetramethyl ester [ACD/Index Name]
Tetramethyl 2,6-dioxospiro[3.3]heptane-1,3,5,7-tetracarboxylate [ACD/IUPAC Name]
Tetramethyl-2,6-dioxospiro[3.3]heptan-1,3,5,7-tetracarboxylat [German] [ACD/IUPAC Name]
1005033-51-1 [RN]
AC1MBN4M
AGN-PC-00HR8Q
AKOS004902278
tetramethyl (1R,3S,5S,7R)-2,6-dioxospiro[3.3]heptane-1,3,5,7-tetracarboxylate
tetramethyl 2,6-dioxospiro[3.3]heptane-1,3,5,7-tetracarboxylate (en)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 496.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 220.4±28.8 °C
Index of Refraction: 1.518
Molar Refractivity: 75.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.65
ACD/KOC (pH 5.5): 218.68
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 23.01
Polar Surface Area: 139 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 247.6±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) =  -2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-007  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  1e+006
       log Kow used: -2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.376E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.79  (KowWin est)
  Log Kaw used:  -16.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1044
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7156  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0517  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3816
   Biowin6 (MITI Non-Linear Model):   0.9747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2450
 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):  0.000391 Pa (2.93E-006 mm Hg)
  Log Koa (Koawin est  ): 14.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00768 
       Octanol/air (Koa) model:  26.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.217 
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4918 E-12 cm3/molecule-sec
      Half-Life =     7.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    86.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.299 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.05
      Log Koc:  1.756 

 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: -2.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.011E+015  hours   (1.255E+014 days)
    Half-Life from Model Lake : 3.285E+016  hours   (1.369E+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       6.89e-012       172          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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