ChemSpider 2D Image | Adamantan-1-yl acrylate | C13H18O2

Adamantan-1-yl acrylate

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID9565030

More details:

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

2-Propenoic acid, tricyclo[3.3.1.13,7]dec-1-yl ester [ACD/Index Name]
Acrylate d'adamantan-1-yle [French] [ACD/IUPAC Name]
Adamantan-1-yl acrylate [ACD/IUPAC Name]
Adamantan-1-yl-acrylat [German] [ACD/IUPAC Name]
121601-93-2 [RN]
1-Adamantyl acrylate
1-Adamantyl acrylate|Adamantan-1-yl prop-2-enoate
1-ADAMANTYLACRYLATE
2-Propenoicacid,tricyclo[3.3.1.13,7]dec-1-ylester
Adamantan-1-yl prop-2-enoate
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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: 272.1±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 108.5±16.1 °C
    Index of Refraction: 1.526
    Molar Refractivity: 57.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 301.46
    ACD/KOC (pH 5.5): 2071.29
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 301.46
    ACD/KOC (pH 7.4): 2071.29
    Polar Surface Area: 26 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 38.2±5.0 dyne/cm
    Molar Volume: 187.8±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00822  (Modified Grain method)
    Subcooled liquid VP: 0.0159 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):  23.34
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-004  atm-m3/mole
   Group Method:   2.81E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.560E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -2.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6396
   Biowin2 (Non-Linear Model)     :   0.9195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6840
   Biowin6 (MITI Non-Linear Model):   0.6299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1486
 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):  2.12 Pa (0.0159 mm Hg)
  Log Koa (Koawin est  ): 6.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  3.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.11E-005 
       Mackay model           :  0.000113 
       Octanol/air (Koa) model:  2.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5135 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.501 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): 8.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1372
      Log Koc:  3.137 

 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 = 2.222 (BCF = 166.7)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      300.7  hours   (12.53 days)
    Half-Life from Model Lake :       3401  hours   (141.7 days)

 Removal In Wastewater Treatment:
    Total removal:              21.58  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.21  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.339           8.51         1000       
   Water     17.3            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  2.49            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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