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:
     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

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