ChemSpider 2D Image | 4-Ethoxyphenyl trans-4-butylcyclohexanecarboxylate | C19H28O3

4-Ethoxyphenyl trans-4-butylcyclohexanecarboxylate

  • Molecular FormulaC19H28O3
  • Average mass304.424 Da
  • Monoisotopic mass304.203857 Da
  • ChemSpider ID18535229

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-Ethoxyphenyl trans-4-butylcyclohexanecarboxylate [ACD/IUPAC Name]
4-Ethoxyphenyl-trans-4-butylcyclohexancarboxylat [German] [ACD/IUPAC Name]
67589-47-3 [RN]
Cyclohexanecarboxylic acid, 4-butyl-, 4-ethoxyphenyl ester, trans- [ACD/Index Name]
trans-4-Butylcyclohexanecarboxylate de 4-éthoxyphényle [French] [ACD/IUPAC Name]
Trans-4-ethoxyphenyl 4-butylcyclohexanecarboxylate
266-745-0 [EINECS]
4-ethoxyphenyl trans-4-butylcyclohexane-1-carboxylate
4-Ethoxyphenyl trans-4-butylcyclohexanoate
4-ethoxyphenyltrans-4-butylcyclohexanoate
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 409.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 173.7±18.6 °C
    Index of Refraction: 1.500
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10837.36
    ACD/KOC (pH 5.5): 26902.19
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10837.36
    ACD/KOC (pH 7.4): 26902.19
    Polar Surface Area: 36 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 300.7±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-006  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  0.04613
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.761E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -2.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0171
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9068  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9837  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6806
   Biowin6 (MITI Non-Linear Model):   0.6060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0302
 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):  0.00391 Pa (2.93E-005 mm Hg)
  Log Koa (Koawin est  ): 9.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000768 
       Octanol/air (Koa) model:  0.000438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.027 
       Mackay model           :  0.0579 
       Octanol/air (Koa) model:  0.0338 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2827 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.363E+004
      Log Koc:  4.373 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.199E-002  L/mol-sec
  Kb Half-Life at pH 8:     129.414  days   
  Kb Half-Life at pH 7:       3.543  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.168 (BCF = 1.473e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      37.37  hours   (1.557 days)
    Half-Life from Model Lake :        554  hours   (23.08 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.34  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.294           7.08         1000       
   Water     5.75            360          1000       
   Soil      33              720          1000       
   Sediment  60.9            3.24e+003    0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement