ChemSpider 2D Image | 4-Methyl-2-oxo-2H-chromen-7-yl 2-oxo-2H-pyran-5-carboxylate | C16H10O6

4-Methyl-2-oxo-2H-chromen-7-yl 2-oxo-2H-pyran-5-carboxylate

  • Molecular FormulaC16H10O6
  • Average mass298.247 Da
  • Monoisotopic mass298.047729 Da
  • ChemSpider ID730279

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

2H-Pyran-5-carboxylic acid, 2-oxo-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
2-Oxo-2H-pyrane-5-carboxylate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl 2-oxo-2H-pyran-5-carboxylate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-2-oxo-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
(4-methyl-2-oxochromen-7-yl) 6-oxopyran-3-carboxylate
353516-46-8 [RN]
AC1LHD1U
AGN-PC-0JWS3G
MCULE-9461515164
MolPort-002-826-438
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/37359003 [DBID]
ZINC00362796 [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: 519.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 233.8±30.2 °C
    Index of Refraction: 1.622
    Molar Refractivity: 73.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.20
    ACD/KOC (pH 5.5): 232.52
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.20
    ACD/KOC (pH 7.4): 232.52
    Polar Surface Area: 79 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 207.4±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-009  (Modified Grain method)
    Subcooled liquid VP: 6.94E-008 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):  945.4
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.691E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -7.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1281
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9607  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1043  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9059
   Biowin6 (MITI Non-Linear Model):   0.8517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6917
 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):  9.25E-006 Pa (6.94E-008 mm Hg)
  Log Koa (Koawin est  ): 9.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.000365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.0284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7758 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.301 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3998
      Log Koc:  3.602 

 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 = 0.313 (BCF = 2.057)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.939E+006  hours   (1.225E+005 days)
    Half-Life from Model Lake : 3.207E+007  hours   (1.336E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0703          1.35         1000       
   Water     35              360          1000       
   Soil      64.9            720          1000       
   Sediment  0.0767          3.24e+003    0          
     Persistence Time: 496 hr

    Click to predict properties on the Chemicalize site


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