ChemSpider 2D Image | 1,4-Phenylene bis[4-(2-methyl-2-propanyl)cyclohexanecarboxylate] | C28H42O4

1,4-Phenylene bis[4-(2-methyl-2-propanyl)cyclohexanecarboxylate]

  • Molecular FormulaC28H42O4
  • Average mass442.631 Da
  • Monoisotopic mass442.308319 Da
  • ChemSpider ID3248536

More details:

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

1,4-Phenylen-bis[4-(2-methyl-2-propanyl)cyclohexancarboxylat] [German] [ACD/IUPAC Name]
1,4-Phenylene bis[4-(2-methyl-2-propanyl)cyclohexanecarboxylate] [ACD/IUPAC Name]
Bis[4-(2-méthyl-2-propanyl)cyclohexanecarboxylate] de 1,4-phénylène [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)-, 1,4-phenylene ester [ACD/Index Name]
[4-(4-tert-butylcyclohexanecarbonyl)oxyphenyl] 4-tert-butylcyclohexane-1-carboxylate
1,4-phenylene bis(4-(tert-butyl)cyclohexane-1-carboxylate)
1,4-phenylene bis(4-(tert-butyl)cyclohexanecarboxylate)
328117-33-5 [RN]
4-(4-tert-butylcyclohexanecarbonyloxy)phenyl 4-tert-butylcyclohexane-1-carboxylate

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 522.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 250.9±23.8 °C
    Index of Refraction: 1.514
    Molar Refractivity: 127.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 8.54
    ACD/LogD (pH 5.5): 8.29
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 770775.00
    ACD/LogD (pH 7.4): 8.29
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 770775.00
    Polar Surface Area: 53 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 422.2±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) =  9.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-008  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  5.119e-006
       log Kow used: 9.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00060299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.162E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.97  (KowWin est)
  Log Kaw used:  -2.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5173
   Biowin2 (Non-Linear Model)     :   0.8078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0772  (months      )
   Biowin4 (Primary Survey Model) :   3.3601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4609
   Biowin6 (MITI Non-Linear Model):   0.0697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1501
 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):  4.2E-005 Pa (3.15E-007 mm Hg)
  Log Koa (Koawin est  ): 12.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  2.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.721 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8250 E-12 cm3/molecule-sec
      Half-Life =     0.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.799E+005
      Log Koc:  5.944 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.255E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.851  days   
  Kb Half-Life at pH 7:     188.515  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.747 (BCF = 5.59)
       log Kow used: 9.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      51.62  hours   (2.151 days)
    Half-Life from Model Lake :      739.5  hours   (30.81 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       0.0698          11.2         1000       
   Water     1.32            1.44e+003    1000       
   Soil      33.3            2.88e+003    1000       
   Sediment  65.3            1.3e+004     0          
     Persistence Time: 5.06e+003 hr

    Click to predict properties on the Chemicalize site


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