ChemSpider 2D Image | 4-[(4-tert-butylcyclohexyl)oxy]-4-oxobutanoic acid | C14H24O4

4-[(4-tert-butylcyclohexyl)oxy]-4-oxobutanoic acid

  • Molecular FormulaC14H24O4
  • Average mass256.338 Da
  • Monoisotopic mass256.167450 Da
  • ChemSpider ID653090

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

4-[(4-tert-butylcyclohexyl)oxy]-4-oxobutanoic acid
4-{[4-(2-Methyl-2-propanyl)cyclohexyl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[4-(2-Methyl-2-propanyl)cyclohexyl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[4-(2-méthyl-2-propanyl)cyclohexyl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[4-(1,1-dimethylethyl)cyclohexyl] ester [ACD/Index Name]
148114-19-6 [RN]
4-((4-(tert-butyl)cyclohexyl)oxy)-4-oxobutanoic acid
4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoic acid
AC1LF4X5
AGN-PC-0JVTYV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/12940076 [DBID]
BAS 00918173 [DBID]
CBDivE_000477 [DBID]
EU-0078321 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 374.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±6.0 kJ/mol
    Flash Point: 132.3±16.7 °C
    Index of Refraction: 1.480
    Molar Refractivity: 68.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 32.90
    ACD/KOC (pH 5.5): 204.10
    ACD/LogD (pH 7.4): 0.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.25
    Polar Surface Area: 64 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 39.2±5.0 dyne/cm
    Molar Volume: 240.3±5.0 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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000118 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):  14.94
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-009  atm-m3/mole
   Group Method:   9.52E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.477E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -6.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.9144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9254  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9390  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7459
   Biowin6 (MITI Non-Linear Model):   0.6703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2726
 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):  0.0157 Pa (0.000118 mm Hg)
  Log Koa (Koawin est  ): 10.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  0.0091 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00684 
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.421 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1979 E-12 cm3/molecule-sec
      Half-Life =     0.660 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.23
      Log Koc:  1.970 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.201E-002  L/mol-sec
  Kb Half-Life at pH 8:       0.998  years  
  Kb Half-Life at pH 7:       9.977  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.847E+005  hours   (4.103E+004 days)
    Half-Life from Model Lake : 1.074E+007  hours   (4.476E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.016           15.8         1000       
   Water     15.5            360          1000       
   Soil      81.6            720          1000       
   Sediment  2.86            3.24e+003    0          
     Persistence Time: 797 hr

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