ChemSpider 2D Image | 1-Oxo-1-[4-(4-propylcyclohexyl)phenyl]-2-propanyl 4-hexylcyclohexanecarboxylate | C31H48O3

1-Oxo-1-[4-(4-propylcyclohexyl)phenyl]-2-propanyl 4-hexylcyclohexanecarboxylate

  • Molecular FormulaC31H48O3
  • Average mass468.711 Da
  • Monoisotopic mass468.360352 Da
  • ChemSpider ID2359244

More details:

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

1-Oxo-1-[4-(4-propylcyclohexyl)phenyl]-2-propanyl 4-hexylcyclohexanecarboxylate [ACD/IUPAC Name]
1-Oxo-1-[4-(4-propylcyclohexyl)phenyl]-2-propanyl-4-hexylcyclohexancarboxylat [German] [ACD/IUPAC Name]
4-Hexylcyclohexanecarboxylate de 1-oxo-1-[4-(4-propylcyclohexyl)phényl]-2-propanyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-hexyl-, 1-methyl-2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl ester [ACD/Index Name]

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

BAS 00395812 [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: 573.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 239.1±25.4 °C
Index of Refraction: 1.502
Molar Refractivity: 140.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 11.28
ACD/LogD (pH 5.5): 9.73
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4687624.50
ACD/LogD (pH 7.4): 9.73
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4687624.50
Polar Surface Area: 43 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 475.8±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) =  10.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-011  (Modified Grain method)
    Subcooled liquid VP: 7.57E-009 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):  4.657e-007
       log Kow used: 10.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1499e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.99  (KowWin est)
  Log Kaw used:  -3.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8685
   Biowin2 (Non-Linear Model)     :   0.9168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2939
   Biowin6 (MITI Non-Linear Model):   0.0748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2292
 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):  1.01E-006 Pa (7.57E-009 mm Hg)
  Log Koa (Koawin est  ): 14.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97 
       Octanol/air (Koa) model:  57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1422 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.018E+006
      Log Koc:  6.846 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.503  days   
  Kb Half-Life at pH 7:      25.031  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      125.3  hours   (5.22 days)
    Half-Life from Model Lake :       1548  hours   (64.51 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       0.0694          6.56         1000       
   Water     1.82            900          1000       
   Soil      31              1.8e+003     1000       
   Sediment  67.1            8.1e+003     0          
     Persistence Time: 3.3e+003 hr

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