ChemSpider 2D Image | 4-[(4R)-4-Methyl-1-cyclohexen-1-yl]phenyl 4-hexylcyclohexanecarboxylate | C26H38O2

4-[(4R)-4-Methyl-1-cyclohexen-1-yl]phenyl 4-hexylcyclohexanecarboxylate

  • Molecular FormulaC26H38O2
  • Average mass382.579 Da
  • Monoisotopic mass382.287170 Da
  • ChemSpider ID5391954

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

4-[(4R)-4-Methyl-1-cyclohexen-1-yl]phenyl 4-hexylcyclohexanecarboxylate [ACD/IUPAC Name]
4-[(4R)-4-Methyl-1-cyclohexen-1-yl]phenyl-4-hexylcyclohexancarboxylat [German] [ACD/IUPAC Name]
4-Hexylcyclohexanecarboxylate de 4-[(4R)-4-méthyl-1-cyclohexén-1-yl]phényle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-hexyl-, 4-[(4R)-4-methyl-1-cyclohexen-1-yl]phenyl ester [ACD/Index Name]

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

ZINC02837470 [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: 487.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 151.0±14.6 °C
Index of Refraction: 1.516
Molar Refractivity: 116.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 9.48
ACD/LogD (pH 5.5): 8.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 781939.63
ACD/LogD (pH 7.4): 8.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 781939.63
Polar Surface Area: 26 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 385.7±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) =  9.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-008  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  1.427e-005
       log Kow used: 9.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.621E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.88  (KowWin est)
  Log Kaw used:  -1.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8480
   Biowin2 (Non-Linear Model)     :   0.9707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7922  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7938  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3801
   Biowin6 (MITI Non-Linear Model):   0.1081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5160
 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):  5.77E-005 Pa (4.33E-007 mm Hg)
  Log Koa (Koawin est  ): 11.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.052 
       Octanol/air (Koa) model:  0.0543 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.652 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.813 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.7440 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.138 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.746E+006
      Log Koc:  6.574 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.960E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.924  days   
  Kb Half-Life at pH 7:       1.120  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.862 (BCF = 7.279)
       log Kow used: 9.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.000838 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.363  hours
    Half-Life from Model Lake :      200.7  hours   (8.362 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0104          0.273        1000       
   Water     3.74            360          1000       
   Soil      28.1            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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