ChemSpider 2D Image | Trimethyl 4-oxo-1,1,3-cyclohexanetricarboxylate | C12H16O7

Trimethyl 4-oxo-1,1,3-cyclohexanetricarboxylate

  • Molecular FormulaC12H16O7
  • Average mass272.251 Da
  • Monoisotopic mass272.089600 Da
  • ChemSpider ID12286630

More details:

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

1,1,3-Cyclohexanetricarboxylic acid, 4-oxo-, trimethyl ester [ACD/Index Name]
4-Oxo-1,1,3-cyclohexanetricarboxylate de triméthyle [French] [ACD/IUPAC Name]
Trimethyl 4-oxo-1,1,3-cyclohexanetricarboxylate [ACD/IUPAC Name]
Trimethyl-4-oxo-1,1,3-cyclohexantricarboxylat [German] [ACD/IUPAC Name]
[80269-67-6] [RN]
1,1,3-Cyclohexanetricarboxylic acid, 4-oxo-, trimethylester
1,1,3-trimethyl 4-oxocyclohexane-1,1,3-tricarboxylate
80269-67-6 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 358.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 157.2±27.9 °C
    Index of Refraction: 1.477
    Molar Refractivity: 60.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.51
    ACD/LogD (pH 5.5): 0.50
    ACD/BCF (pH 5.5): 1.40
    ACD/KOC (pH 5.5): 44.37
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.40
    ACD/KOC (pH 7.4): 44.18
    Polar Surface Area: 96 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 214.2±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) =  -0.44
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  331.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  52.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000203  (Modified Grain method)
        Subcooled liquid VP: 0.000369 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):  4.189e+004
           log Kow used: -0.44 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.5464e+005 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.90E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.736E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.44  (KowWin est)
      Log Kaw used:  -10.550  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.110
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9634
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7835  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9662  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.1916
       Biowin6 (MITI Non-Linear Model):   0.9797
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0662
     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):  0.0492 Pa (0.000369 mm Hg)
      Log Koa (Koawin est  ): 10.110
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.1E-005 
           Octanol/air (Koa) model:  0.00316 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0022 
           Mackay model           :  0.00485 
           Octanol/air (Koa) model:  0.202 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.0300 E-12 cm3/molecule-sec
          Half-Life =     0.970 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.637 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00353 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  31.81
          Log Koc:  1.503 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.241E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.770  years  
      Kb Half-Life at pH 7:      17.703  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.44 (estimated)
     Volatilization from Water:
        Henry LC:  6.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:   1.4E+009  hours   (5.834E+007 days)
        Half-Life from Model Lake : 1.527E+010  hours   (6.364E+008 days)
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       1.63e-005       23.3         1000       
       Water     38.8            360          1000       
       Soil      61.1            720          1000       
       Sediment  0.0712          3.24e+003    0          
         Persistence Time: 580 hr

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