ChemSpider 2D Image | Ethyl 4-{[(4-hexylcyclohexyl)carbonyl]oxy}benzoate | C22H32O4

Ethyl 4-{[(4-hexylcyclohexyl)carbonyl]oxy}benzoate

  • Molecular FormulaC22H32O4
  • Average mass360.487 Da
  • Monoisotopic mass360.230072 Da
  • ChemSpider ID3128680

More details:

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

4-{[(4-Hexylcyclohexyl)carbonyl]oxy}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(4-hexylcyclohexyl)carbonyl]oxy]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(4-hexylcyclohexyl)carbonyl]oxy}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(4-hexylcyclohexyl)carbonyl]oxy}benzoat [German] [ACD/IUPAC Name]
312733-74-7 [RN]
ethyl 4-((4-hexylcyclohexane-1-carbonyl)oxy)benzoate
ethyl 4-((4-hexylcyclohexanecarbonyl)oxy)benzoate
ETHYL 4-(4-HEXYLCYCLOHEXANECARBONYL)OXYBENZOATE
ethyl 4-(4-hexylcyclohexanecarbonyloxy)benzoate
MFCD01536838

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

ZINC04076235 [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: 465.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 225.3±22.4 °C
    Index of Refraction: 1.503
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 7.52
    ACD/LogD (pH 5.5): 7.08
    ACD/BCF (pH 5.5): 141175.64
    ACD/KOC (pH 5.5): 168956.77
    ACD/LogD (pH 7.4): 7.08
    ACD/BCF (pH 7.4): 141175.64
    ACD/KOC (pH 7.4): 168956.77
    Polar Surface Area: 53 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 347.6±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-006  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  0.005015
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -3.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0327
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9813  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7611
   Biowin6 (MITI Non-Linear Model):   0.6888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0760
 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):  0.000649 Pa (4.87E-006 mm Hg)
  Log Koa (Koawin est  ): 10.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00462 
       Octanol/air (Koa) model:  0.0125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  0.5 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4522 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.292E+004
      Log Koc:  4.724 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.894E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.391  days   
  Kb Half-Life at pH 7:     163.913  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.729 (BCF = 5.363e+004)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      203.3  hours   (8.472 days)
    Half-Life from Model Lake :       2377  hours   (99.05 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.398           13.2         1000       
   Water     4.08            360          1000       
   Soil      29.8            720          1000       
   Sediment  65.7            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement