ChemSpider 2D Image | 8-methyl-4-oxochromene-2-carboxylic acid | C11H8O4

8-methyl-4-oxochromene-2-carboxylic acid

  • Molecular FormulaC11H8O4
  • Average mass204.179 Da
  • Monoisotopic mass204.042252 Da
  • ChemSpider ID740692

More details:

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

38243-78-6 [RN]
4H-1-Benzopyran-2-carboxylic acid, 8-methyl-4-oxo- [ACD/Index Name]
8-Methyl-4-oxo-4H-chromen-2-carbonsäure [German] [ACD/IUPAC Name]
8-Methyl-4-oxo-4H-chromene-2-carboxylic acid [ACD/IUPAC Name]
8-methyl-4-oxochromene-2-carboxylic acid
Acide 8-méthyl-4-oxo-4H-chromène-2-carboxylique [French] [ACD/IUPAC Name]
[38243-78-6] [RN]
AC1LI298
AGN-PC-0JWYL0
CTK7I6532
More...

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

AO-079/15259032 [DBID]
CCRIS 4693 [DBID]
MFCD02954228 [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: 365.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 147.5±21.4 °C
    Index of Refraction: 1.624
    Molar Refractivity: 50.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): -1.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 143.6±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-006  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  1290
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  436.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.831E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -8.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9164
   Biowin2 (Non-Linear Model)     :   0.9579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9571  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9251  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6711
   Biowin6 (MITI Non-Linear Model):   0.6498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0774
 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):  0.00596 Pa (4.47E-005 mm Hg)
  Log Koa (Koawin est  ): 11.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000503 
       Octanol/air (Koa) model:  0.0346 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0179 
       Mackay model           :  0.0387 
       Octanol/air (Koa) model:  0.735 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3316 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.633 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0283 (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: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.836E+007  hours   (1.182E+006 days)
    Half-Life from Model Lake : 3.094E+008  hours   (1.289E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.00056         5.9          1000       
   Water     20.6            360          1000       
   Soil      79.3            720          1000       
   Sediment  0.096           3.24e+003    0          
     Persistence Time: 732 hr

    Click to predict properties on the Chemicalize site


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