ChemSpider 2D Image | 4-{[2-(Methacryloyloxy)ethoxy]carbonyl}phthalic acid | C15H14O8

4-{[2-(Methacryloyloxy)ethoxy]carbonyl}phthalic acid

  • Molecular FormulaC15H14O8
  • Average mass322.267 Da
  • Monoisotopic mass322.068878 Da
  • ChemSpider ID114513

More details:

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

1,2,4-Benzenetricarboxylic acid, 4-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl] ester [ACD/Index Name]
4-{[2-(Methacryloyloxy)ethoxy]carbonyl}phthalic acid [ACD/IUPAC Name]
4-{[2-(Methacryloyloxy)ethoxy]carbonyl}phthalsäure [German] [ACD/IUPAC Name]
Acide 4-{[2-(méthacryloyloxy)éthoxy]carbonyl}phtalique [French] [ACD/IUPAC Name]
1,2,4-Benzenetricarboxylic acid, 4-(2-((2-methyl-1-oxo-2-propenyl)oxy)ethyl) ester
1,2,4-BENZENETRICARBOXYLIC ACID,2-[(2-METHYL-1-OXO-2-PROPENYL)OXY]ETHYL ESTER
4-({2-[(2-METHYLACRYLOYL)OXY]ETHOXY}CARBONYL)BENZENE-1,2-DICARBOXYLIC ACID
4-({2-[(2-methylacryloyl)oxy]ethoxy}carbonyl)benzene-1,2-dicarboxylicacid
4-Met acid
4-methacryloxyethyltrimellitic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 555.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 207.1±23.6 °C
Index of Refraction: 1.569
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 233.3±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-009  (Modified Grain method)
    Subcooled liquid VP: 2.19E-007 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):  243.8
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3923.3 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 :   3.67E-017  atm-m3/mole
   Group Method:   1.65E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.053E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -14.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2962
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9431  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8562  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3311
   Biowin6 (MITI Non-Linear Model):   0.9866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2500
 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):  2.92E-005 Pa (2.19E-007 mm Hg)
  Log Koa (Koawin est  ): 16.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  1.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9059 E-12 cm3/molecule-sec
      Half-Life =     0.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.603 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): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.7
      Log Koc:  1.962 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.758E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.135  days   
  Kb Half-Life at pH 7:      21.349  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  6.37E+014  hours   (2.654E+013 days)
    Half-Life from Model Lake : 6.949E+015  hours   (2.895E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.97e-010       7.66         1000       
   Water     24.7            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.0744          3.24e+003    0          
     Persistence Time: 691 hr

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