ChemSpider 2D Image | Tetramethyl 4-(4-methylphenyl)-2,6-dioxo-1,3,5,7-heptanetetracarboxylate | C22H26O10

Tetramethyl 4-(4-methylphenyl)-2,6-dioxo-1,3,5,7-heptanetetracarboxylate

  • Molecular FormulaC22H26O10
  • Average mass450.436 Da
  • Monoisotopic mass450.152588 Da
  • ChemSpider ID3386808

More details:

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

1,3,5,7-Heptanetetracarboxylic acid, 4-(4-methylphenyl)-2,6-dioxo-, tetramethyl ester [ACD/Index Name]
4-(4-Méthylphényl)-2,6-dioxo-1,3,5,7-heptanetétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
Tetramethyl 4-(4-methylphenyl)-2,6-dioxo-1,3,5,7-heptanetetracarboxylate [ACD/IUPAC Name]
Tetramethyl 4-(4-methylphenyl)-2,6-dioxoheptane-1,3,5,7-tetracarboxylate
Tetramethyl-4-(4-methylphenyl)-2,6-dioxo-1,3,5,7-heptantetracarboxylat [German] [ACD/IUPAC Name]
1,3,5,7-tetramethyl 4-(4-methylphenyl)-2,6-dioxoheptane-1,3,5,7-tetracarboxylate
514183-81-4 [RN]
dimethyl 4,6-bis(methoxycarbonyl)-5-(4-methylphenyl)-3,7-dioxononane-1,9-dioate
tetramethyl 2,6-dioxo-4-(p-tolyl)heptane-1,3,5,7-tetracarboxylate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 557.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 239.3±30.2 °C
    Index of Refraction: 1.507
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 2
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 217.50
    ACD/KOC (pH 5.5): 1639.40
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 206.84
    ACD/KOC (pH 7.4): 1559.04
    Polar Surface Area: 139 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 362.8±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-009  (Modified Grain method)
    Subcooled liquid VP: 6.78E-008 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):  1887
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4264.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.743E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -17.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3528
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9322  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0462
   Biowin6 (MITI Non-Linear Model):   0.9405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6932
 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):  9.04E-006 Pa (6.78E-008 mm Hg)
  Log Koa (Koawin est  ): 17.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  2.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1832 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3469
      Log Koc:  3.540 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.141E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.031  days   
  Kb Half-Life at pH 7:      70.311  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.397E+015  hours   (3.082E+014 days)
    Half-Life from Model Lake : 8.069E+016  hours   (3.362E+015 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       4.02e-011       6.72         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


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