ChemSpider 2D Image | 1,1-Diethyl 2-(2-methyl-2-propanyl) 4,5-dimethyl-4-cyclohexene-1,1,2-tricarboxylate | C19H30O6

1,1-Diethyl 2-(2-methyl-2-propanyl) 4,5-dimethyl-4-cyclohexene-1,1,2-tricarboxylate

  • Molecular FormulaC19H30O6
  • Average mass354.438 Da
  • Monoisotopic mass354.204254 Da
  • ChemSpider ID2048351

More details:

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

1,1-Diethyl 2-(2-methyl-2-propanyl) 4,5-dimethyl-4-cyclohexene-1,1,2-tricarboxylate [ACD/IUPAC Name]
1,1-Diethyl-2-(2-methyl-2-propanyl)-4,5-dimethyl-4-cyclohexen-1,1,2-tricarboxylat [German] [ACD/IUPAC Name]
4,5-Diméthyl-4-cyclohexène-1,1,2-tricarboxylate de 1,1-diéthyle et de 2-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
4-Cyclohexene-1,1,2-tricarboxylic acid, 4,5-dimethyl-, 2-(1,1-dimethylethyl) 1,1-diethyl ester [ACD/Index Name]
2-(t-Butyl) 1,1-diethyl 4,5-dimethyl-4-cyclohexene-1,1,2-tricarboxylate
2-(tert-butyl) 1,1-diethyl 4,5-dimethyl-4-cyclohexene-1,1,2-tricarboxylate
2-tert-butyl 1,1-diethyl 4,5-dimethylcyclohex-4-ene-1,1,2-tricarboxylate
477856-62-5 [RN]
MFCD02081962 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 402.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 170.6±28.8 °C
    Index of Refraction: 1.474
    Molar Refractivity: 92.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1895.41
    ACD/KOC (pH 5.5): 7722.85
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1895.41
    ACD/KOC (pH 7.4): 7722.85
    Polar Surface Area: 79 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 329.6±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-005  (Modified Grain method)
    Subcooled liquid VP: 4.87E-005 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):  0.4311
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -6.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7335
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4123  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9777
   Biowin6 (MITI Non-Linear Model):   0.8542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0224
 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):  0.00649 Pa (4.87E-005 mm Hg)
  Log Koa (Koawin est  ): 11.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000462 
       Octanol/air (Koa) model:  0.0258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0164 
       Mackay model           :  0.0356 
       Octanol/air (Koa) model:  0.674 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3047 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.026 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.304E+004
      Log Koc:  4.115 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.500E-005  L/mol-sec
  Kb Half-Life at pH 8:    1464.390  years  
  Kb Half-Life at pH 7: 1.464E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.024 (BCF = 1058)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.847E+004  hours   (2853 days)
    Half-Life from Model Lake : 7.471E+005  hours   (3.113E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.00705         0.207        1000       
   Water     12.8            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  20.6            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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