ChemSpider 2D Image | Tetramethyl 3-(2-methoxy-2-oxoethyl)-4-oxo-1,1,2,2-cyclopentanetetracarboxylate | C16H20O11

Tetramethyl 3-(2-methoxy-2-oxoethyl)-4-oxo-1,1,2,2-cyclopentanetetracarboxylate

  • Molecular FormulaC16H20O11
  • Average mass388.323 Da
  • Monoisotopic mass388.100555 Da
  • ChemSpider ID511048

More details:

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

1,1,2,2-Cyclopentanetetracarboxylic acid, 3-(2-methoxy-2-oxoethyl)-4-oxo-, tetramethyl ester [ACD/Index Name]
3-(2-Méthoxy-2-oxoéthyl)-4-oxo-1,1,2,2-cyclopentanetétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
Tetramethyl 3-(2-methoxy-2-oxoethyl)-4-oxo-1,1,2,2-cyclopentanetetracarboxylate [ACD/IUPAC Name]
Tetramethyl-3-(2-methoxy-2-oxoethyl)-4-oxo-1,1,2,2-cyclopentantetracarboxylat [German] [ACD/IUPAC Name]
3-Methoxycarbonylmethyl-4-oxocyclopentane-1,1,2,2-tetracarboxylic acid, tetramethyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 467.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 203.8±28.8 °C
Index of Refraction: 1.481
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.64
ACD/KOC (pH 5.5): 69.75
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.64
ACD/KOC (pH 7.4): 69.75
Polar Surface Area: 149 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 290.1±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) =  -1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  6.468e+004
       log Kow used: -1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1342e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.47  (KowWin est)
  Log Kaw used:  -15.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0725
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5953  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1032  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.6121
   Biowin6 (MITI Non-Linear Model):   0.9970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1826
 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):  0.000361 Pa (2.71E-006 mm Hg)
  Log Koa (Koawin est  ): 14.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0083 
       Octanol/air (Koa) model:  52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.231 
       Mackay model           :  0.399 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1775 E-12 cm3/molecule-sec
      Half-Life =     2.560 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3033
      Log Koc:  3.482 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.309  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.951E+014  hours   (1.229E+013 days)
    Half-Life from Model Lake : 3.219E+015  hours   (1.341E+014 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       7.48e-011       61.4         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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