ChemSpider 2D Image | 2-(Adamantan-1-yl)-2-oxoethyl [4-(benzyloxy)phenoxy]acetate | C27H30O5

2-(Adamantan-1-yl)-2-oxoethyl [4-(benzyloxy)phenoxy]acetate

  • Molecular FormulaC27H30O5
  • Average mass434.524 Da
  • Monoisotopic mass434.209320 Da
  • ChemSpider ID2519580

More details:

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

[4-(Benzyloxy)phénoxy]acétate de 2-(adamantan-1-yl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-2-oxoethyl [4-(benzyloxy)phenoxy]acetate [ACD/IUPAC Name]
2-(Adamantan-1-yl)-2-oxoethyl-[4-(benzyloxy)phenoxy]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[4-(phenylmethoxy)phenoxy]-, 2-oxo-2-tricyclo[3.3.1.13,7]dec-1-ylethyl 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: 582.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 302.1±15.3 °C
Index of Refraction: 1.590
Molar Refractivity: 119.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8216.13
ACD/KOC (pH 5.5): 22065.26
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8216.13
ACD/KOC (pH 7.4): 22065.26
Polar Surface Area: 62 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 355.0±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.01697
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.181E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -8.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9297
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0503  (months      )
   Biowin4 (Primary Survey Model) :   3.4332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6117
   Biowin6 (MITI Non-Linear Model):   0.2998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5599
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 14.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  35.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5412 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.157E+005
      Log Koc:  5.063 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.952E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.769  hours  
  Kb Half-Life at pH 7:       1.154  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.845 (BCF = 6998)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.108E+006  hours   (3.795E+005 days)
    Half-Life from Model Lake : 9.936E+007  hours   (4.14E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.0211          4.24         1000       
   Water     2.95            1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  50.3            1.3e+004     0          
     Persistence Time: 4.36e+003 hr

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