ChemSpider 2D Image | 3-oxobenzo[f]chromene-2-carboxylic acid | C14H8O4

3-oxobenzo[f]chromene-2-carboxylic acid

  • Molecular FormulaC14H8O4
  • Average mass240.211 Da
  • Monoisotopic mass240.042252 Da
  • ChemSpider ID644869

More details:

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

3H-Naphtho[2,1-b]pyran-2-carboxylic acid, 3-oxo- [ACD/Index Name]
3-Oxo-3H-benzo[f]chromen-2-carbonsäure [German] [ACD/IUPAC Name]
3-Oxo-3H-benzo[f]chromene-2-carboxylic acid [ACD/IUPAC Name]
3-Oxo-3H-naphtho[2,1-b]pyran-2-carboxylic acid
3-oxobenzo[f]chromene-2-carboxylic acid
4361-00-6 [RN]
Acide 3-oxo-3H-benzo[f]chromène-2-carboxylique [French] [ACD/IUPAC Name]
[4361-00-6] [RN]
3H-Naphtho[2,1-b]pyran-2-carboxylicacid, 3-oxo-
3-ketobenzo[f]chromene-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00445973 [DBID]
BAS 01020473 [DBID]
EU-0017314 [DBID]
MLS000523253 [DBID]
SMR000123231 [DBID]
TimTec1_006717 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 486.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 194.0±18.9 °C
    Index of Refraction: 1.719
    Molar Refractivity: 63.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): -0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 71.2±3.0 dyne/cm
    Molar Volume: 161.5±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-008  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  1304
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.860E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -9.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8801
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1731  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1157  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5779
   Biowin6 (MITI Non-Linear Model):   0.4803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5486
 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):  6.37E-005 Pa (4.78E-007 mm Hg)
  Log Koa (Koawin est  ): 11.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0471 
       Octanol/air (Koa) model:  0.189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.79 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8400 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.450 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): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.1
      Log Koc:  2.171 

 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: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.863E+008  hours   (1.193E+007 days)
    Half-Life from Model Lake : 3.123E+009  hours   (1.301E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.000198        5.3          1000       
   Water     22.8            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.0805          3.24e+003    0          
     Persistence Time: 709 hr

    Click to predict properties on the Chemicalize site


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