ChemSpider 2D Image | 2-Ethyl-2-adamantyl methacrylate | C16H24O2

2-Ethyl-2-adamantyl methacrylate

  • Molecular FormulaC16H24O2
  • Average mass248.361 Da
  • Monoisotopic mass248.177628 Da
  • ChemSpider ID7989395

More details:

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

209982-56-9 [RN]
2-Ethyl-2-adamantyl methacrylate
2-Ethyladamantan-2-yl methacrylate [ACD/IUPAC Name]
2-Ethyladamantan-2-ylmethacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, 2-ethyltricyclo[3.3.1.13,7]dec-2-yl ester [ACD/Index Name]
Méthacrylate de 2-éthyladamantan-2-yle [French] [ACD/IUPAC Name]
2-Ethyl-2-methacryloyloxyadamantane
2-Ethyladamant-2-yl methacrylate
2-ethyladamantan-2-yl 2-methylprop-2-enoate
2-Ethyltricyclo[3.3.1.13,7]dec-2-yl 2-methylprop-2-enoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 318.3±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 130.9±16.7 °C
    Index of Refraction: 1.513
    Molar Refractivity: 71.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1880.61
    ACD/KOC (pH 5.5): 7679.62
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1880.61
    ACD/KOC (pH 7.4): 7679.62
    Polar Surface Area: 26 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 36.1±5.0 dyne/cm
    Molar Volume: 237.2±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000703  (Modified Grain method)
    Subcooled liquid VP: 0.00209 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):  0.7923
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-004  atm-m3/mole
   Group Method:   4.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.900E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -1.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6196
   Biowin2 (Non-Linear Model)     :   0.8627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5784  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5956
   Biowin6 (MITI Non-Linear Model):   0.3523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0488
 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):  0.279 Pa (0.00209 mm Hg)
  Log Koa (Koawin est  ): 7.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  3.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000389 
       Mackay model           :  0.000861 
       Octanol/air (Koa) model:  0.000305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9477 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.135 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000625 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7236
      Log Koc:  3.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.015E-004  L/mol-sec
  Kb Half-Life at pH 8:      27.403  years  
  Kb Half-Life at pH 7:     274.026  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.343 (BCF = 2203)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.32  hours
    Half-Life from Model Lake :      386.5  hours   (16.11 days)

 Removal In Wastewater Treatment:
    Total removal:              84.27  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.31  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.166           4.98         1000       
   Water     8.77            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  34.1            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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