ChemSpider 2D Image | 2-{[2-(Methacryloyloxy)ethoxy]carbonyl}cyclohexanecarboxylic acid | C14H20O6

2-{[2-(Methacryloyloxy)ethoxy]carbonyl}cyclohexanecarboxylic acid

  • Molecular FormulaC14H20O6
  • Average mass284.305 Da
  • Monoisotopic mass284.125977 Da
  • ChemSpider ID4954820

More details:

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

1,2-Cyclohexanedicarboxylic acid, mono[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl] ester [ACD/Index Name]
1,2-Cyclohexanedicarboxylic acid, mono[2-[(2-methyl-1-oxo-2-propenyl)oxy]ethyl] ester
1-[2-[(2-Methyl-1-oxo-2-propen-1-yl)oxy]ethyl] 1,2-cyclohexanedicarboxylate
2-{[2-(Methacryloyloxy)ethoxy]carbonyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-{[2-(Methacryloyloxy)ethoxy]carbonyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
51252-88-1 [RN]
Acide 2-{[2-(méthacryloyloxy)éthoxy]carbonyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
1,2-Cyclohexanedicarboxylic acid, mono(2-((2-methyl-1-oxo-2-propenyl)oxy)ethyl) ester
2-({2-[(2-METHYLPROP-2-ENOYL)OXY]ETHOXY}CARBONYL)CYCLOHEXANE-1-CARBOXYLIC ACID
2-(METHACRYLOYLOXY)ETHYL HEXAHYDROPHTHALATE MONO
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 441.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±6.0 kJ/mol
    Flash Point: 161.2±20.8 °C
    Index of Refraction: 1.495
    Molar Refractivity: 69.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 2.92
    ACD/KOC (pH 5.5): 34.60
    ACD/LogD (pH 7.4): -0.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 237.2±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-005  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  166.1
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2606.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-012  atm-m3/mole
   Group Method:   2.23E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.522E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -9.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0332
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2159  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2810  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9504
   Biowin6 (MITI Non-Linear Model):   0.8773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7908
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00621 Pa (4.66E-005 mm Hg)
  Log Koa (Koawin est  ): 12.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000483 
       Octanol/air (Koa) model:  0.558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.0372 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0855 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.129 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): 0.0272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.57
      Log Koc:  1.269 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.193E-002  L/mol-sec
  Kb Half-Life at pH 8:     251.247  days   
  Kb Half-Life at pH 7:       6.879  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.427E+009  hours   (1.845E+008 days)
    Half-Life from Model Lake : 4.829E+010  hours   (2.012E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.04e-006       6.16         1000       
   Water     17.5            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.189           3.24e+003    0          
     Persistence Time: 766 hr

    Click to predict properties on the Chemicalize site


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