ChemSpider 2D Image | 4-Phenylcyclohexyl 4-hexylcyclohexanecarboxylate | C25H38O2

4-Phenylcyclohexyl 4-hexylcyclohexanecarboxylate

  • Molecular FormulaC25H38O2
  • Average mass370.568 Da
  • Monoisotopic mass370.287170 Da
  • ChemSpider ID516376

More details:

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

4-Hexylcyclohexanecarboxylate de 4-phénylcyclohexyle [French] [ACD/IUPAC Name]
4-Hexyl-cyclohexanecarboxylic acid 4-phenyl-cyclohexyl ester
4-Phenylcyclohexyl 4-hexylcyclohexanecarboxylate [ACD/IUPAC Name]
4-Phenylcyclohexyl-4-hexylcyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-hexyl-, 4-phenylcyclohexyl ester [ACD/Index Name]

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

BAS 00511710 [DBID]
ZINC04714385 [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: 471.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 235.2±13.2 °C
Index of Refraction: 1.523
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.84
ACD/LogD (pH 5.5): 8.07
ACD/BCF (pH 5.5): 801986.69
ACD/KOC (pH 5.5): 585830.81
ACD/LogD (pH 7.4): 8.07
ACD/BCF (pH 7.4): 801986.69
ACD/KOC (pH 7.4): 585830.81
Polar Surface Area: 26 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 368.3±5.0 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) =  9.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  4.194e-005
       log Kow used: 9.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-004  atm-m3/mole
   Group Method:   2.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.371E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.42  (KowWin est)
  Log Kaw used:  -1.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0365
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7659  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4274
   Biowin6 (MITI Non-Linear Model):   0.2328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4415
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 11.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.0617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.831 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0496 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.313E+006
      Log Koc:  6.364 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.854E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.695  years  
  Kb Half-Life at pH 7:      76.947  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.495 (BCF = 31.26)
       log Kow used: 9.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      50.13  hours   (2.089 days)
    Half-Life from Model Lake :      708.3  hours   (29.51 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.216           7.32         1000       
   Water     3.65            360          1000       
   Soil      29.8            720          1000       
   Sediment  66.4            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

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