ChemSpider 2D Image | 1,8-Dihydroxy-3,5,6,7-tetramethoxyxanthone | C17H16O8

1,8-Dihydroxy-3,5,6,7-tetramethoxyxanthone

  • Molecular FormulaC17H16O8
  • Average mass348.304 Da
  • Monoisotopic mass348.084503 Da
  • ChemSpider ID4589461

More details:






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

1,8-Dihydroxy-2,3,4,6-tetramethoxy-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1,8-Dihydroxy-2,3,4,6-tetramethoxy-9H-xanthen-9-one [ACD/IUPAC Name]
1,8-Dihydroxy-2,3,4,6-tétraméthoxy-9H-xanthén-9-one [French] [ACD/IUPAC Name]
1,8-Dihydroxy-3,5,6,7-tetramethoxyxanthone
9H-Xanthen-9-one, 1,8-dihydroxy-2,3,4,6-tetramethoxy- [ACD/Index Name]
1,8-DIHYDROXY-2,3,4,6-TETRAMETHOXYXANTHEN-9-ONE
82868-96-0 [RN]
Demethyleustomin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 598.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 221.4±23.6 °C
Index of Refraction: 1.615
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 21.91
ACD/KOC (pH 5.5): 294.22
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.29
Polar Surface Area: 104 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 246.5±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-012  (Modified Grain method)
    Subcooled liquid VP: 6.53E-010 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):  1.123
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.755E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -11.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4797
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2291  (months      )
   Biowin4 (Primary Survey Model) :   3.7880  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9163
   Biowin6 (MITI Non-Linear Model):   0.7707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9866
 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):  8.71E-008 Pa (6.53E-010 mm Hg)
  Log Koa (Koawin est  ): 15.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.5 
       Octanol/air (Koa) model:  873 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5984 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.867E+004
      Log Koc:  4.457 

 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 = 1.365 (BCF = 23.16)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.698E+010  hours   (1.124E+009 days)
    Half-Life from Model Lake : 2.943E+011  hours   (1.226E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00036         1.26         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.5             1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement