ChemSpider 2D Image | 4-Cyclohexylphenyl 4-butylcyclohexanecarboxylate | C23H34O2

4-Cyclohexylphenyl 4-butylcyclohexanecarboxylate

  • Molecular FormulaC23H34O2
  • Average mass342.515 Da
  • Monoisotopic mass342.255890 Da
  • ChemSpider ID2400482

More details:






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

4-Butylcyclohexanecarboxylate de 4-cyclohexylphényle [French] [ACD/IUPAC Name]
4-Butyl-cyclohexanecarboxylic acid 4-cyclohexyl-phenyl ester
4-Cyclohexylphenyl 4-butylcyclohexanecarboxylate [ACD/IUPAC Name]
4-Cyclohexylphenyl-4-butylcyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-butyl-, 4-cyclohexylphenyl ester [ACD/Index Name]

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

BAS 03662518 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 454.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 143.8±11.9 °C
Index of Refraction: 1.515
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.22
ACD/LogD (pH 5.5): 7.05
ACD/BCF (pH 5.5): 132999.31
ACD/KOC (pH 5.5): 161893.34
ACD/LogD (pH 7.4): 7.05
ACD/BCF (pH 7.4): 132999.31
ACD/KOC (pH 7.4): 161893.34
Polar Surface Area: 26 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 341.4±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) =  8.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  0.0003317
       log Kow used: 8.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.419E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.57  (KowWin est)
  Log Kaw used:  -1.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9218
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8059  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7831  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4111
   Biowin6 (MITI Non-Linear Model):   0.2698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7757
 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):  0.000429 Pa (3.22E-006 mm Hg)
  Log Koa (Koawin est  ): 10.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00699 
       Octanol/air (Koa) model:  0.00304 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  0.196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7124 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.28 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.799E+005
      Log Koc:  5.832 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.566E-002  L/mol-sec
  Kb Half-Life at pH 8:     122.175  days   
  Kb Half-Life at pH 7:       3.345  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.663 (BCF = 460.2)
       log Kow used: 8.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000734 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.365  hours
    Half-Life from Model Lake :      191.9  hours   (7.996 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.286           9.26         1000       
   Water     3.69            360          1000       
   Soil      29.1            720          1000       
   Sediment  66.9            3.24e+003    0          
     Persistence Time: 1.27e+003 hr




                    

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