ChemSpider 2D Image | Dimethyl 2,2-dimethyl-4,6-dioxo-1,3-cyclohexanedicarboxylate | C12H16O6

Dimethyl 2,2-dimethyl-4,6-dioxo-1,3-cyclohexanedicarboxylate

  • Molecular FormulaC12H16O6
  • Average mass256.252 Da
  • Monoisotopic mass256.094696 Da
  • ChemSpider ID3030164

More details:

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

1,3-Cyclohexanedicarboxylic acid, 2,2-dimethyl-4,6-dioxo-, dimethyl ester [ACD/Index Name]
2,2-Diméthyl-4,6-dioxo-1,3-cyclohexanedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2,2-dimethyl-4,6-dioxo-1,3-cyclohexanedicarboxylate [ACD/IUPAC Name]
Dimethyl-2,2-dimethyl-4,6-dioxo-1,3-cyclohexandicarboxylat [German] [ACD/IUPAC Name]
146497-95-2 [RN]
AC1MWPEU
AGN-PC-0L0AAH
dimethyl 2,2-dimethyl-4,6-dioxocyclohexane-1,3-dicarboxylate
MolPort-002-508-591
STOCK1N-01109

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 371.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 164.3±27.9 °C
    Index of Refraction: 1.467
    Molar Refractivity: 59.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.02
    ACD/LogD (pH 7.4): -1.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 213.1±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000106  (Modified Grain method)
    Subcooled liquid VP: 0.000306 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):  1.372e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7034e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.605E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -11.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8036
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9866
   Biowin6 (MITI Non-Linear Model):   0.8949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2976
 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):  0.0408 Pa (0.000306 mm Hg)
  Log Koa (Koawin est  ): 11.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-005 
       Octanol/air (Koa) model:  0.0535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00265 
       Mackay model           :  0.00585 
       Octanol/air (Koa) model:  0.81 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4047 E-12 cm3/molecule-sec
      Half-Life =     4.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00425 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.881E-005  L/mol-sec
  Kb Half-Life at pH 8:     319.199  years  
  Kb Half-Life at pH 7:    3191.994  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.806E+009  hours   (2.003E+008 days)
    Half-Life from Model Lake : 5.243E+010  hours   (2.185E+009 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       2.7e-006        107          1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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