ChemSpider 2D Image | 1-Hydroxyxanthone | C13H8O3

1-Hydroxyxanthone

  • Molecular FormulaC13H8O3
  • Average mass212.201 Da
  • Monoisotopic mass212.047348 Da
  • ChemSpider ID4525399

More details:






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

1-Hydroxy-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1-Hydroxy-9H-xanthen-9-one [ACD/IUPAC Name]
1-Hydroxy-9H-xanthén-9-one [French] [ACD/IUPAC Name]
1-Hydroxyxanthone
9H-Xanthen-9-one, 1-hydroxy- [ACD/Index Name]
Xanthen-9-one, 1-hydroxy-
1-Hydroxy-xanthen-9-one
1-HYDROXYXANTHEN-9-ONE
719-41-5 [RN]
CHEMBL187368
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  • Gas Chromatography
    • Retention Index (Kovats):

      1994 (estimated with error: 89) NIST Spectra mainlib_195140, replib_31891
    • Retention Index (Normal Alkane):

      2006 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 260 C; End time: 14 min; Start time: 2 min; CAS no: 719415; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yayli, N.; Gulec, C.; Ucuncu, O.; Yasar, A.; Ulker, S.; Coskuncelebi, K.; Terzioglu, S., Composition and Antimicrobial Activities of Volatile Components of Minuartia meyeri, Turk. J. Chem., 30, 2006, 71-76.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 409.4±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 165.4±16.4 °C
Index of Refraction: 1.679
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 202.91
ACD/KOC (pH 5.5): 1552.72
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 87.65
ACD/KOC (pH 7.4): 670.74
Polar Surface Area: 47 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 152.0±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-007  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  3.255
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.532E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -5.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9011
   Biowin2 (Non-Linear Model)     :   0.9370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5155
   Biowin6 (MITI Non-Linear Model):   0.4713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0349
 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):  0.00153 Pa (1.15E-005 mm Hg)
  Log Koa (Koawin est  ): 10.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.00327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.066 
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  0.208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.2909 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3219
      Log Koc:  3.508 

 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 = 1.648 (BCF = 44.43)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.371E+004  hours   (1405 days)
    Half-Life from Model Lake : 3.679E+005  hours   (1.533E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.0766          3.16         1000       
   Water     14.3            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  4.66            8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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