ChemSpider 2D Image | Mesuaxanthone A | C14H10O5

Mesuaxanthone A

  • Molecular FormulaC14H10O5
  • Average mass258.226 Da
  • Monoisotopic mass258.052826 Da
  • ChemSpider ID4444970

More details:

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

1,5-Dihydroxy-3-methoxy-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1,5-Dihydroxy-3-methoxy-9H-xanthen-9-one [ACD/IUPAC Name]
1,5-Dihydroxy-3-méthoxy-9H-xanthén-9-one [French] [ACD/IUPAC Name]
1,5-Dihydroxy-3-methoxyxanthone
3561-81-7 [RN]
3-Methoxy-1,5-dihydroxyxanthen-9-one
9H-Xanthen-9-one, 1,5-dihydroxy-3-methoxy- [ACD/Index Name]
Mesuaxanthone A
[3561-81-7] [RN]
1,5-Dihydroxy-3-methoxy-xanthen-9-one
More...

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

AIDS011162 [DBID]
AIDS-011162 [DBID]
AIDS351445 [DBID]
AIDS-351445 [DBID]
C10081 [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: 507.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 200.2±23.6 °C
Index of Refraction: 1.681
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 66.79
ACD/KOC (pH 5.5): 690.81
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 9.90
ACD/KOC (pH 7.4): 102.39
Polar Surface Area: 76 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 174.5±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-009  (Modified Grain method)
    Subcooled liquid VP: 7.38E-008 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):  4.015
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.583E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -11.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1269
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6221
   Biowin6 (MITI Non-Linear Model):   0.5366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4049
 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):  9.84E-006 Pa (7.38E-008 mm Hg)
  Log Koa (Koawin est  ): 14.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1096 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3788
      Log Koc:  3.578 

 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 = 1.340 (BCF = 21.89)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.07E+009  hours   (2.529E+008 days)
    Half-Life from Model Lake : 6.622E+010  hours   (2.759E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       1.77e-005       1.28         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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