ChemSpider 2D Image | 2-(4-Methoxyphenoxy)ethyl 3-(4-methylphenyl)-1-adamantanecarboxylate | C27H32O4

2-(4-Methoxyphenoxy)ethyl 3-(4-methylphenyl)-1-adamantanecarboxylate

  • Molecular FormulaC27H32O4
  • Average mass420.541 Da
  • Monoisotopic mass420.230072 Da
  • ChemSpider ID2498805

More details:

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

2-(4-Methoxyphenoxy)ethyl 3-(4-methylphenyl)-1-adamantanecarboxylate [ACD/IUPAC Name]
2-(4-Methoxyphenoxy)ethyl-3-(4-methylphenyl)-1-adamantancarboxylat [German] [ACD/IUPAC Name]
3-(4-Méthylphényl)-1-adamantanecarboxylate de 2-(4-méthoxyphénoxy)éthyle [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-(4-methylphenyl)-, 2-(4-methoxyphenoxy)ethyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 230.2±27.4 °C
Index of Refraction: 1.588
Molar Refractivity: 119.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 25796.09
ACD/KOC (pH 5.5): 50046.72
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 25796.09
ACD/KOC (pH 7.4): 50046.72
Polar Surface Area: 45 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 355.9±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) =  7.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-010  (Modified Grain method)
    Subcooled liquid VP: 6.06E-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):  0.0009507
       log Kow used: 7.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.249E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.47  (KowWin est)
  Log Kaw used:  -6.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6721
   Biowin2 (Non-Linear Model)     :   0.9396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7947  (months      )
   Biowin4 (Primary Survey Model) :   3.2488  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6801
   Biowin6 (MITI Non-Linear Model):   0.3968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1085
 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):  8.08E-006 Pa (6.06E-008 mm Hg)
  Log Koa (Koawin est  ): 14.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  30.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2177 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.01E+006
      Log Koc:  6.004 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.493E-002  L/mol-sec
  Kb Half-Life at pH 8:     321.797  days   
  Kb Half-Life at pH 7:       8.810  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.165 (BCF = 1.462e+004)
       log Kow used: 7.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.059E+005  hours   (8581 days)
    Half-Life from Model Lake : 2.247E+006  hours   (9.362E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0341          5.11         1000       
   Water     1.38            1.44e+003    1000       
   Soil      33.8            2.88e+003    1000       
   Sediment  64.8            1.3e+004     0          
     Persistence Time: 5.03e+003 hr

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