ChemSpider 2D Image | 6,6-Bis(ethoxycarbonyl)-3,4-dimethyl-3-cyclohexene-1-carboxylic acid | C15H22O6

6,6-Bis(ethoxycarbonyl)-3,4-dimethyl-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC15H22O6
  • Average mass298.332 Da
  • Monoisotopic mass298.141632 Da
  • ChemSpider ID2767701

More details:






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

4-Cyclohexene-1,1,2-tricarboxylic acid, 4,5-dimethyl-, 1,1-diethyl ester [ACD/Index Name]
6,6-Bis(ethoxycarbonyl)-3,4-dimethyl-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6,6-Bis(ethoxycarbonyl)-3,4-dimethyl-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
Acide 6,6-bis(éthoxycarbonyl)-3,4-diméthyl-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
477862-70-7 [RN]
6,6-bis(ethoxycarbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
MFCD02571661 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 389.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±6.0 kJ/mol
    Flash Point: 135.0±21.4 °C
    Index of Refraction: 1.492
    Molar Refractivity: 73.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 3.28
    ACD/KOC (pH 5.5): 28.77
    ACD/LogD (pH 7.4): -0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 254.6±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) =  3.19
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  378.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  122.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.02E-006  (Modified Grain method)
        Subcooled liquid VP: 2.83E-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):  59.02
           log Kow used: 3.19 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1586.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.15E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.009E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.19  (KowWin est)
      Log Kaw used:  -9.056  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.246
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8426
       Biowin2 (Non-Linear Model)     :   0.9971
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9728  (weeks       )
       Biowin4 (Primary Survey Model) :   4.1074  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9132
       Biowin6 (MITI Non-Linear Model):   0.8347
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5654
     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):  0.00377 Pa (2.83E-005 mm Hg)
      Log Koa (Koawin est  ): 12.246
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000795 
           Octanol/air (Koa) model:  0.433 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0279 
           Mackay model           :  0.0598 
           Octanol/air (Koa) model:  0.972 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 118.6143 E-12 cm3/molecule-sec
          Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.082 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): 0.0439 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  29.4
          Log Koc:  1.468 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.602E-006  L/mol-sec
      Kb Half-Life at pH 8:    8442.323  years  
      Kb Half-Life at pH 7: 8.442E+004  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 3.19 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.704E+007  hours   (1.96E+006 days)
        Half-Life from Model Lake : 5.131E+008  hours   (2.138E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.67  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.53  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       0.000382        0.207        1000       
       Water     16.7            360          1000       
       Soil      82.9            720          1000       
       Sediment  0.4             3.24e+003    0          
         Persistence Time: 769 hr
    
    
    
    
                        

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