ChemSpider 2D Image | 1,3,6-Trihydroxy-2-methoxy-8-methyl-9H-xanthen-9-one | C15H12O6

1,3,6-Trihydroxy-2-methoxy-8-methyl-9H-xanthen-9-one

  • Molecular FormulaC15H12O6
  • Average mass288.252 Da
  • Monoisotopic mass288.063385 Da
  • ChemSpider ID9429760

More details:






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

1,3,6-Trihydroxy-2-methoxy-8-methyl-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1,3,6-Trihydroxy-2-methoxy-8-methyl-9H-xanthen-9-one [ACD/IUPAC Name]
1,3,6-Trihydroxy-2-méthoxy-8-méthyl-9H-xanthén-9-one [French] [ACD/IUPAC Name]
9H-Xanthen-9-one, 1,3,6-trihydroxy-2-methoxy-8-methyl- [ACD/Index Name]
[773850-90-1]
1,3,6-TRIHYDROXY-2-METHOXY-8-METHYLXANTHEN-9-ONE
773850-90-1 [RN]
Drimiopsin C
MFCD20261013

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

Density: 1.5±0.1 g/cm3
Boiling Point: 567.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 219.3±23.6 °C
Index of Refraction: 1.695
Molar Refractivity: 72.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 38.27
ACD/KOC (pH 5.5): 460.57
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 2.67
ACD/KOC (pH 7.4): 32.09
Polar Surface Area: 96 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 189.2±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-011  (Modified Grain method)
    Subcooled liquid VP: 3.39E-009 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):  3.928
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.625E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -15.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2831
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6220
   Biowin6 (MITI Non-Linear Model):   0.4589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3048
 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):  4.52E-007 Pa (3.39E-009 mm Hg)
  Log Koa (Koawin est  ): 18.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64 
       Octanol/air (Koa) model:  1.19E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3856 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.035E+004
      Log Koc:  4.015 

 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 = 1.195 (BCF = 15.66)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.553E+013  hours   (2.314E+012 days)
    Half-Life from Model Lake : 6.058E+014  hours   (2.524E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       4.6e-008        1.27         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.94            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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