ChemSpider 2D Image | 2-Methyl-2-adamantyl acrylate | C14H20O2

2-Methyl-2-adamantyl acrylate

  • Molecular FormulaC14H20O2
  • Average mass220.307 Da
  • Monoisotopic mass220.146332 Da
  • ChemSpider ID9393346

More details:

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

249562-06-9 [RN]
2-Methyl-2-adamantyl acrylate
2-Methyladamantan-2-yl acrylate [ACD/IUPAC Name]
2-Methyladamantan-2-yl-acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyltricyclo[3.3.1.13,7]dec-2-yl ester [ACD/Index Name]
Acrylate de 2-méthyladamantan-2-yle [French] [ACD/IUPAC Name]
1,4-Diphenyl-3-thiosemicarbazide
2-Methyl-2-adamantanyl acrylate
2-methyladamantan-2-yl prop-2-enoate
2-Methyladamantan-2-ylacrylate
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 284.4±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 114.6±16.1 °C
    Index of Refraction: 1.520
    Molar Refractivity: 62.3±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): 3.79
    ACD/BCF (pH 5.5): 450.19
    ACD/KOC (pH 5.5): 2759.95
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 450.19
    ACD/KOC (pH 7.4): 2759.95
    Polar Surface Area: 26 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 37.0±5.0 dyne/cm
    Molar Volume: 204.8±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00381  (Modified Grain method)
    Subcooled liquid VP: 0.0086 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):  8.667
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-004  atm-m3/mole
   Group Method:   4.77E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -2.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.468
      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)    :   0.6354
   Biowin6 (MITI Non-Linear Model):   0.4453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0687
 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):  1.15 Pa (0.0086 mm Hg)
  Log Koa (Koawin est  ): 6.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-006 
       Octanol/air (Koa) model:  7.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.45E-005 
       Mackay model           :  0.000209 
       Octanol/air (Koa) model:  5.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8778 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.157 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2308
      Log Koc:  3.363 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.086E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.609  years  
  Kb Half-Life at pH 7:      36.090  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.543 (BCF = 349.5)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      183.7  hours   (7.654 days)
    Half-Life from Model Lake :       2128  hours   (88.69 days)

 Removal In Wastewater Treatment:
    Total removal:              40.58  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.02  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.309           7.9          1000       
   Water     16.2            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  6.23            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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