ChemSpider 2D Image | 2,4-Dicyclohexyl 1-hexyl 1,2,4-benzenetricarboxylate | C27H38O6

2,4-Dicyclohexyl 1-hexyl 1,2,4-benzenetricarboxylate

  • Molecular FormulaC27H38O6
  • Average mass458.587 Da
  • Monoisotopic mass458.266846 Da
  • ChemSpider ID77840

More details:

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

1,2,4-Benzènetricarboxylate de 2,4-dicyclohexyle et de 1-hexyle [French] [ACD/IUPAC Name]
1,2,4-Benzenetricarboxylic acid, 2,4-dicyclohexyl 1-hexyl ester [ACD/Index Name]
2,4-Dicyclohexyl 1-hexyl 1,2,4-benzenetricarboxylate [ACD/IUPAC Name]
2,4-Dicyclohexyl-1-hexyl-1,2,4-benzoltricarboxylat [German] [ACD/IUPAC Name]
1,2,4-Benzenetricarboxylic acid, mixed cyclohexyl and hexyl esters
110475-01-9 [RN]
2,4-DICYCLOHEXYL 1-HEXYL BENZENE-1,2,4-TRICARBOXYLATE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 544.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 230.1±24.6 °C
Index of Refraction: 1.533
Molar Refractivity: 125.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.97
ACD/LogD (pH 5.5): 7.86
ACD/BCF (pH 5.5): 550855.06
ACD/KOC (pH 5.5): 447719.22
ACD/LogD (pH 7.4): 7.86
ACD/BCF (pH 7.4): 550855.06
ACD/KOC (pH 7.4): 447719.22
Polar Surface Area: 79 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 404.1±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) =  8.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-010  (Modified Grain method)
    Subcooled liquid VP: 2.41E-008 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):  7.337e-005
       log Kow used: 8.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-008  atm-m3/mole
   Group Method:   1.17E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.597E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.49  (KowWin est)
  Log Kaw used:  -6.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1602
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9047  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1420  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8733
   Biowin6 (MITI Non-Linear Model):   0.7788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3232
 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):  3.21E-006 Pa (2.41E-008 mm Hg)
  Log Koa (Koawin est  ): 14.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  94.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2821 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.592E+006
      Log Koc:  6.555 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.571E-002  L/mol-sec
  Kb Half-Life at pH 8:      93.599  days   
  Kb Half-Life at pH 7:       2.563  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.764 (BCF = 581)
       log Kow used: 8.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.072E+006  hours   (4.465E+004 days)
    Half-Life from Model Lake : 1.169E+007  hours   (4.871E+005 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       0.139           8.21         1000       
   Water     3.43            360          1000       
   Soil      34.2            720          1000       
   Sediment  62.2            3.24e+003    0          
     Persistence Time: 1.42e+003 hr

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