ChemSpider 2D Image | 2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl 4-(4-fluorophenyl)-4-oxobutanoate | C22H29FO5

2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl 4-(4-fluorophenyl)-4-oxobutanoate

  • Molecular FormulaC22H29FO5
  • Average mass392.461 Da
  • Monoisotopic mass392.199890 Da
  • ChemSpider ID3533054

More details:






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

2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl 4-(4-fluorophenyl)-4-oxobutanoate [ACD/IUPAC Name]
2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl-4-(4-fluorphenyl)-4-oxobutanoat [German] [ACD/IUPAC Name]
4-(4-Fluorophényl)-4-oxobutanoate de 2-[(2-isopropyl-5-méthylcyclohexyl)oxy]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-fluoro-γ-oxo-, 2-[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 241.4±19.4 °C
Index of Refraction: 1.511
Molar Refractivity: 102.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 11035.76
ACD/KOC (pH 5.5): 27253.81
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 11035.76
ACD/KOC (pH 7.4): 27253.81
Polar Surface Area: 70 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 41.6±5.0 dyne/cm
Molar Volume: 342.8±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-007  (Modified Grain method)
    Subcooled liquid VP: 2.83E-006 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):  0.07412
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-009  atm-m3/mole
   Group Method:   8.29E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.484E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -6.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1059
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1829  (months      )
   Biowin4 (Primary Survey Model) :   3.7307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5953
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1621
 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):  0.000377 Pa (2.83E-006 mm Hg)
  Log Koa (Koawin est  ): 12.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00795 
       Octanol/air (Koa) model:  0.504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.223 
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0489 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6409
      Log Koc:  3.807 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.957E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.153  days   
  Kb Half-Life at pH 7:      11.531  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.664 (BCF = 461.4)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.372E+005  hours   (1.405E+004 days)
    Half-Life from Model Lake : 3.678E+006  hours   (1.533E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.0131          11.1         1000       
   Water     4.34            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  34.4            1.3e+004     0          
     Persistence Time: 4.06e+003 hr




                    

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