ChemSpider 2D Image | Cyclohexyl [4-methoxy-2,5-bis(2-methyl-2-propanyl)phenoxy]acetate | C23H36O4

Cyclohexyl [4-methoxy-2,5-bis(2-methyl-2-propanyl)phenoxy]acetate

  • Molecular FormulaC23H36O4
  • Average mass376.530 Da
  • Monoisotopic mass376.261353 Da
  • ChemSpider ID2827941

More details:

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

[4-Méthoxy-2,5-bis(2-méthyl-2-propanyl)phénoxy]acétate de cyclohexyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[2,5-bis(1,1-dimethylethyl)-4-methoxyphenoxy]-, cyclohexyl ester [ACD/Index Name]
Cyclohexyl [4-methoxy-2,5-bis(2-methyl-2-propanyl)phenoxy]acetate [ACD/IUPAC Name]
Cyclohexyl-[4-methoxy-2,5-bis(2-methyl-2-propanyl)phenoxy]acetat [German] [ACD/IUPAC Name]
(2,5-Di-tert-butyl-4-methoxy-phenoxy)-acetic acid cyclohexyl ester
364744-31-0 [RN]
cyclohexyl (2,5-di-tert-butyl-4-methoxyphenoxy)acetate
cyclohexyl 2-(2,5-ditert-butyl-4-methoxyphenoxy)acetate
cyclohexyl 2-(2,5-di-tert-butyl-4-methoxyphenoxy)acetate

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 474.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 202.4±28.8 °C
    Index of Refraction: 1.509
    Molar Refractivity: 108.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.81
    ACD/LogD (pH 5.5): 6.35
    ACD/BCF (pH 5.5): 39576.46
    ACD/KOC (pH 5.5): 67987.41
    ACD/LogD (pH 7.4): 6.35
    ACD/BCF (pH 7.4): 39576.46
    ACD/KOC (pH 7.4): 67987.41
    Polar Surface Area: 45 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 38.3±5.0 dyne/cm
    Molar Volume: 364.4±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) =  7.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-007  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  0.0009617
       log Kow used: 7.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.006948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-006  atm-m3/mole
   Group Method:   1.20E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.831E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.78  (KowWin est)
  Log Kaw used:  -3.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6384
   Biowin2 (Non-Linear Model)     :   0.9422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9668  (months      )
   Biowin4 (Primary Survey Model) :   3.3808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6412
   Biowin6 (MITI Non-Linear Model):   0.3552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5870
 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):  0.000451 Pa (3.38E-006 mm Hg)
  Log Koa (Koawin est  ): 11.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00666 
       Octanol/air (Koa) model:  0.094 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.194 
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  0.883 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5239 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.841E+004
      Log Koc:  4.685 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.049E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.649  days   
  Kb Half-Life at pH 7:      76.486  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.736 (BCF = 5444)
       log Kow used: 7.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      297.1  hours   (12.38 days)
    Half-Life from Model Lake :       3404  hours   (141.8 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0368          3.98         1000       
   Water     1.41            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

    Click to predict properties on the Chemicalize site


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