ChemSpider 2D Image | Methyl [4-(adamantan-1-yl)phenoxy]acetate | C19H24O3

Methyl [4-(adamantan-1-yl)phenoxy]acetate

  • Molecular FormulaC19H24O3
  • Average mass300.392 Da
  • Monoisotopic mass300.172546 Da
  • ChemSpider ID3157671

More details:






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

[4-(Adamantan-1-yl)phénoxy]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(4-tricyclo[3.3.1.13,7]dec-1-ylphenoxy)-, methyl ester [ACD/Index Name]
Methyl [4-(adamantan-1-yl)phenoxy]acetate [ACD/IUPAC Name]
Methyl-[4-(adamantan-1-yl)phenoxy]acetat [German] [ACD/IUPAC Name]
312592-21-5 [RN]
acetic acid, (4-tricyclo[3.3.1.13,7]dec-1-ylphenoxy)-, methyl ester
methyl [4-(1-adamantyl)phenoxy]acetate
methyl [4-(tricyclo[3.3.1.13,7]dec-1-yl)phenoxy]acetate
methyl 2-(4-(adamantan-1-yl)phenoxy)acetate
methyl 2-(4-adamantanylphenoxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3995/0170250 [DBID]
ZINC04427657 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 409.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 173.5±18.6 °C
Index of Refraction: 1.565
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1903.12
ACD/KOC (pH 5.5): 7745.31
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1903.12
ACD/KOC (pH 7.4): 7745.31
Polar Surface Area: 36 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 258.9±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-006  (Modified Grain method)
    Subcooled liquid VP: 3.72E-005 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):  0.4183
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-006  atm-m3/mole
   Group Method:   1.38E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.194E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -3.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7267
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4053  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6634
   Biowin6 (MITI Non-Linear Model):   0.4954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1853
 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):  0.00496 Pa (3.72E-005 mm Hg)
  Log Koa (Koawin est  ): 8.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000605 
       Octanol/air (Koa) model:  0.000157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0214 
       Mackay model           :  0.0462 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0900 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.201E+004
      Log Koc:  4.343 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.452E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.802  days   
  Kb Half-Life at pH 7:      18.017  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.326 (BCF = 2119)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      157.6  hours   (6.569 days)
    Half-Life from Model Lake :       1865  hours   (77.71 days)

 Removal In Wastewater Treatment:
    Total removal:              83.78  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.03  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           5.45         1000       
   Water     9.5             900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  35.4            8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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