ChemSpider 2D Image | Methyl 2-oxo-3-(oxoacetyl)-2H-chromene-6-carboxylate | C13H8O6

Methyl 2-oxo-3-(oxoacetyl)-2H-chromene-6-carboxylate

  • Molecular FormulaC13H8O6
  • Average mass260.199 Da
  • Monoisotopic mass260.032074 Da
  • ChemSpider ID21503

More details:

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

2H-1-Benzopyran-6-carboxylic acid, 3-(1,2-dioxoethyl)-2-oxo-, methyl ester [ACD/Index Name]
2-Oxo-3-(2-oxoacétyl)-2H-chromène-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-oxo-3-(oxoacetyl)-2H-chromene-6-carboxylate [ACD/IUPAC Name]
Methyl-2-oxo-3-(oxoacetyl)-2H-chromen-6-carboxylat [German] [ACD/IUPAC Name]
2H-1-Benzopyran-6-carboxylic acid, 3-glyoxyloyl-2-oxo-, methyl ester
3-Glyoxyloyl-2-oxo-2H-1-benzopyran-6-carboxylic acid methyl ester
3-Glyoxyloyl-6-carbomethoxycoumarin
3-GLYOXYLOYL-6-CARBOXYCOUMARIN METHYL ESTER
5-18-08-00686 [Beilstein]
6468-78-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1385962 [DBID]
SC-347 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 474.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 215.7±28.8 °C
Index of Refraction: 1.586
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.81
ACD/KOC (pH 5.5): 165.14
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.81
ACD/KOC (pH 7.4): 165.14
Polar Surface Area: 87 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 181.6±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 2.44E-006 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):  2.755e+004
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23400 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.355E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2567
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9269  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1269  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0682
   Biowin6 (MITI Non-Linear Model):   0.9551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8630
 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):  0.000325 Pa (2.44E-006 mm Hg)
  Log Koa (Koawin est  ): 11.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00922 
       Octanol/air (Koa) model:  0.0423 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.25 
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  0.772 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1288 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.319 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.169E+009  hours   (3.82E+008 days)
    Half-Life from Model Lake :     1E+011  hours   (4.168E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.4e-006        5.87         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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