ChemSpider 2D Image | Xanthone-2-carboxylic acid | C14H8O4

Xanthone-2-carboxylic acid

  • Molecular FormulaC14H8O4
  • Average mass240.211 Da
  • Monoisotopic mass240.042252 Da
  • ChemSpider ID415747

More details:

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

40274-67-7 [RN]
9H-Xanthene-2-carboxylic acid, 9-oxo- [ACD/Index Name]
9-Oxo-9H-xanthen-2-carbonsäure [German] [ACD/IUPAC Name]
9-Oxo-9H-xanthene-2-carboxylic acid [ACD/IUPAC Name]
Acide 9-oxo-9H-xanthène-2-carboxylique [French] [ACD/IUPAC Name]
Xanthone-2-carboxylic acid
[40274-67-7] [RN]
9H-Xanthone-2-carboxylic acid
9-oxoxanthene-2-carboxylic acid
9-oxoxanthene-2-carboxylicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-09313 [DBID]
AIDS080937 [DBID]
AIDS-080937 [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: 483.6±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 192.9±19.2 °C
    Index of Refraction: 1.676
    Molar Refractivity: 62.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 7.20
    ACD/KOC (pH 5.5): 51.55
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.97
    Polar Surface Area: 64 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 166.1±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) =  3.72
    Log Kow (Exper. database match) =  3.12
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-008  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  4.501
       log Kow used: 3.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.854E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (exp database)
  Log Kaw used:  -9.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9488
   Biowin2 (Non-Linear Model)     :   0.9784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7450
   Biowin6 (MITI Non-Linear Model):   0.7375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2198
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000441 Pa (3.31E-006 mm Hg)
  Log Koa (Koawin est  ): 12.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0068 
       Octanol/air (Koa) model:  2.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6662 E-12 cm3/molecule-sec
      Half-Life =     1.605 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.5
      Log Koc:  2.232 

 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: 3.12 (expkow database)

 Volatilization from Water:
    Henry LC:  3.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.339E+008  hours   (9.745E+006 days)
    Half-Life from Model Lake : 2.551E+009  hours   (1.063E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       3.88e-005       38.5         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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