ChemSpider 2D Image | Adamantan-1-yl methacrylate | C14H20O2

Adamantan-1-yl methacrylate

  • Molecular FormulaC14H20O2
  • Average mass220.307 Da
  • Monoisotopic mass220.146332 Da
  • ChemSpider ID9130309

More details:

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

2-Propenoic acid, 2-methyl-, tricyclo[3.3.1.13,7]dec-1-yl ester [ACD/Index Name]
Adamantan-1-yl methacrylate [ACD/IUPAC Name]
Adamantan-1-ylmethacrylat [German] [ACD/IUPAC Name]
Méthacrylate d'adamantan-1-yle [French] [ACD/IUPAC Name]
1-[(2-Methylacryloyl)oxy]adamantane
16887-36-8 [RN]
1-Adamantyl Methacrylate
1-Adamantylmethacrylate
1-ADAMANTYL--METHACRYLATE
Adamant-1-yl methacrylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 289.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.9±3.0 kJ/mol
    Flash Point: 116.9±16.1 °C
    Index of Refraction: 1.521
    Molar Refractivity: 62.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 619.06
    ACD/KOC (pH 5.5): 3466.75
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 619.06
    ACD/KOC (pH 7.4): 3466.75
    Polar Surface Area: 26 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 37.1±5.0 dyne/cm
    Molar Volume: 204.0±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00418  (Modified Grain method)
    Subcooled liquid VP: 0.00847 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):  6.716
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-004  atm-m3/mole
   Group Method:   1.77E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.804E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -2.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6329
   Biowin2 (Non-Linear Model)     :   0.9035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6404  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6365
   Biowin6 (MITI Non-Linear Model):   0.5294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1546
 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):  1.13 Pa (0.00847 mm Hg)
  Log Koa (Koawin est  ): 6.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E-006 
       Octanol/air (Koa) model:  8.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.59E-005 
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  6.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4345 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.429 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): 0.000154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2165
      Log Koc:  3.335 

 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 = 2.643 (BCF = 439.9)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      50.61  hours   (2.109 days)
    Half-Life from Model Lake :      676.6  hours   (28.19 days)

 Removal In Wastewater Treatment:
    Total removal:              47.78  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.83  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.23            5.34         1000       
   Water     15              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  7.81            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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