ChemSpider 2D Image | Gentiacaulein | C15H12O6

Gentiacaulein

  • Molecular FormulaC15H12O6
  • Average mass288.252 Da
  • Monoisotopic mass288.063385 Da
  • ChemSpider ID4444953

More details:

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

1,7-Dihydroxy-3,8-dimethoxyxanthen-9-one
1,7-dihydroxy-3,8-dimethoxyxanthone
15402-27-4 [RN]
2,8-Dihydroxy-1,6-dimethoxy-9H-xanthen-9-on [German] [ACD/IUPAC Name]
2,8-Dihydroxy-1,6-dimethoxy-9H-xanthen-9-one [ACD/IUPAC Name]
2,8-Dihydroxy-1,6-diméthoxy-9H-xanthén-9-one [French] [ACD/IUPAC Name]
2,8-dihydroxy-1,6-dimethoxyxanthone
9H-Xanthen-9-one, 2,8-dihydroxy-1,6-dimethoxy- [ACD/Index Name]
Gentiacaulein

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

AIDS142918 [DBID]
AIDS-142918 [DBID]
C10064 [DBID]
MLS000563494 [DBID]
NSC661743 [DBID]
SMR000232301 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of xanthones that is 9<element>H</element>-xanthen-9-one substituted by hydroxy groups at positions 2 and 8 and methoxy groups at positions 1 and 6. ChEBI CHEBI:5313
      A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2 and 8 and methoxy groups at positions 1 and 6. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5313

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

Density: 1.5±0.1 g/cm3
Boiling Point: 546.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 210.7±23.6 °C
Index of Refraction: 1.653
Molar Refractivity: 72.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 60.70
ACD/KOC (pH 5.5): 642.81
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 8.52
ACD/KOC (pH 7.4): 90.20
Polar Surface Area: 85 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 198.5±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-010  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  3.823
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.897E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -12.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2445
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7201
   Biowin6 (MITI Non-Linear Model):   0.6229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5988
 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):  2.07E-006 Pa (1.55E-008 mm Hg)
  Log Koa (Koawin est  ): 15.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45 
       Octanol/air (Koa) model:  2.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9392 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2752
      Log Koc:  3.440 

 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 = 1.205 (BCF = 16.05)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+011  hours   (4.502E+009 days)
    Half-Life from Model Lake : 1.179E+012  hours   (4.911E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       4.99e-006       1.27         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.983           8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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