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ChemSpider 2D Image | 4-Meta | C15H12O7

4-Meta

  • Molecular FormulaC15H12O7
  • Average mass304.252 Da
  • Monoisotopic mass304.058289 Da
  • ChemSpider ID46250

More details:

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

1,3-Dioxo-1,3-dihydro-2-benzofurane-5-carboxylate de 2-(méthacryloyloxy)éthyle [French] [ACD/IUPAC Name]
2-(Methacryloyloxy)ethyl 1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylate [ACD/IUPAC Name]
2-(Methacryloyloxy)ethyl 1,3-dioxo-1,3-dihydroisobenzofuran-5-carboxylate
2-(Methacryloyloxy)ethyl-1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylat [German] [ACD/IUPAC Name]
274-547-0 [EINECS]
4-Meta
5-Isobenzofurancarboxylic acid, 1,3-dihydro-1,3-dioxo-, 2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl ester [ACD/Index Name]
5-isobenzofurancarboxylic acid, 1,3-dihydro-1,3-dioxo-, 2-[(2-methyl-1-oxo-2-propenyl)oxy]ethyl ester
70293-55-9 [RN]
(4-META)
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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: 490.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 220.1±24.6 °C
    Index of Refraction: 1.564
    Molar Refractivity: 72.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.57
    ACD/KOC (pH 5.5): 364.11
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.57
    ACD/KOC (pH 7.4): 364.11
    Polar Surface Area: 96 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 221.4±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-005  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  43.74
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3497.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -8.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9511
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8072  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8667  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6307
   Biowin6 (MITI Non-Linear Model):   0.4826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7189
 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):  0.00269 Pa (2.02E-005 mm Hg)
  Log Koa (Koawin est  ): 11.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  0.0388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0387 
       Mackay model           :  0.0818 
       Octanol/air (Koa) model:  0.756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0444 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.822 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): 0.0602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.61
      Log Koc:  1.134 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.485 (BCF = 30.55)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.544E+006  hours   (3.977E+005 days)
    Half-Life from Model Lake : 1.041E+008  hours   (4.338E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00197         7.86         1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.216           3.24e+003    0          
     Persistence Time: 768 hr

    Click to predict properties on the Chemicalize site


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