ChemSpider 2D Image | 1,3-Dihydroxy-5-methyl-9H-xanthen-9-one | C14H10O4

1,3-Dihydroxy-5-methyl-9H-xanthen-9-one

  • Molecular FormulaC14H10O4
  • Average mass242.227 Da
  • Monoisotopic mass242.057907 Da
  • ChemSpider ID4849040

More details:

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

1,3-Dihydroxy-5-methyl-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1,3-Dihydroxy-5-methyl-9H-xanthen-9-one [ACD/IUPAC Name]
1,3-Dihydroxy-5-méthyl-9H-xanthén-9-one [French] [ACD/IUPAC Name]
9H-Xanthen-9-one, 1,3-dihydroxy-5-methyl- [ACD/Index Name]
1,3-dihydroxy-5-methylxanthen-9-one
50493-39-5 [RN]
AC1O383A
AGN-PC-0LSM8P
AKOS004937774
MCULE-4896268887
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04085016 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 498.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 197.8±22.2 °C
    Index of Refraction: 1.695
    Molar Refractivity: 64.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 88.39
    ACD/KOC (pH 5.5): 847.06
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 15.23
    ACD/KOC (pH 7.4): 145.93
    Polar Surface Area: 67 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 67.9±3.0 dyne/cm
    Molar Volume: 166.7±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  1.968
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.725E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -9.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0573
   Biowin2 (Non-Linear Model)     :   0.9772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5155
   Biowin6 (MITI Non-Linear Model):   0.3950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0653
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 14.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  33.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4160 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8619
      Log Koc:  3.935 

 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 = 1.699 (BCF = 50.04)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.142E+008  hours   (1.309E+007 days)
    Half-Life from Model Lake : 3.428E+009  hours   (1.428E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.000154        1.28         1000       
   Water     10.6            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  4.1             8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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