ChemSpider 2D Image | 2-(4-Ethoxyphenyl)-2-oxoethyl 4-hexylcyclohexanecarboxylate | C23H34O4

2-(4-Ethoxyphenyl)-2-oxoethyl 4-hexylcyclohexanecarboxylate

  • Molecular FormulaC23H34O4
  • Average mass374.514 Da
  • Monoisotopic mass374.245697 Da
  • ChemSpider ID4072308

More details:

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

2-(4-Ethoxyphenyl)-2-oxoethyl 4-hexylcyclohexanecarboxylate [ACD/IUPAC Name]
2-(4-Ethoxyphenyl)-2-oxoethyl-4-hexylcyclohexancarboxylat [German] [ACD/IUPAC Name]
4-Hexylcyclohexanecarboxylate de 2-(4-éthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-hexyl-, 2-(4-ethoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-hexylcyclohexane-1-carboxylate
383389-87-5 [RN]

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

ZINC05389870 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 496.0±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 212.7±21.8 °C
    Index of Refraction: 1.502
    Molar Refractivity: 107.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 7.47
    ACD/LogD (pH 5.5): 6.91
    ACD/BCF (pH 5.5): 106083.34
    ACD/KOC (pH 5.5): 137700.97
    ACD/LogD (pH 7.4): 6.91
    ACD/BCF (pH 7.4): 106083.34
    ACD/KOC (pH 7.4): 137700.97
    Polar Surface Area: 53 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 364.1±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-008  (Modified Grain method)
    Subcooled liquid VP: 6.02E-007 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):  0.005317
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-007  atm-m3/mole
   Group Method:   7.92E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.854E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -5.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9906
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7295  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7380
   Biowin6 (MITI Non-Linear Model):   0.6292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2838
 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):  8.03E-005 Pa (6.02E-007 mm Hg)
  Log Koa (Koawin est  ): 12.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  0.396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0375 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.556E+004
      Log Koc:  4.408 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.892E-001  L/mol-sec
  Kb Half-Life at pH 8:      42.402  days   
  Kb Half-Life at pH 7:       1.161  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.795 (BCF = 6241)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8785  hours   (366.1 days)
    Half-Life from Model Lake :   9.6E+004  hours   (4000 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0678          5.83         1000       
   Water     2.12            900          1000       
   Soil      31.6            1.8e+003     1000       
   Sediment  66.2            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

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