ChemSpider 2D Image | Gardenin E | C19H18O9

Gardenin E

  • Molecular FormulaC19H18O9
  • Average mass390.341 Da
  • Monoisotopic mass390.095093 Da
  • ChemSpider ID2341558

More details:

Featured data source
The Merck Index Online

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

2-(3,5-Dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-1-benzopyran-4-one
2-(3,5-Dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(3,5-Dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(3,5-Dihydroxy-4-méthoxyphényl)-5-hydroxy-6,7,8-triméthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
29550-07-0 [RN]
3',5,5'-Trihydroxy-4',6,7,8-tetramethoxyflavone
4H-1-Benzopyran-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxy- [ACD/Index Name]
Flavone, 3',5,5'-trihydroxy-4',6,7,8-tetramethoxy-
Gardenin E
2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4-chromenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1P0VUS02QZ [DBID]
UNII:1P0VUS02QZ [DBID]
UNII-1P0VUS02QZ [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 689.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 249.4±25.0 °C
Index of Refraction: 1.632
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.58
ACD/KOC (pH 5.5): 319.57
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 4.73
ACD/KOC (pH 7.4): 66.93
Polar Surface Area: 124 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 270.6±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-014  (Modified Grain method)
    Subcooled liquid VP: 1.04E-011 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):  79.85
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.178 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.145E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -19.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5755
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1926  (months      )
   Biowin4 (Primary Survey Model) :   3.7670  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8617
   Biowin6 (MITI Non-Linear Model):   0.6261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9938
 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):  1.39E-009 Pa (1.04E-011 mm Hg)
  Log Koa (Koawin est  ): 21.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+003 
       Octanol/air (Koa) model:  7.96E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.1534 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.58E+005
      Log Koc:  5.199 

 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 = -0.058 (BCF = 0.8746)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.845E+018  hours   (7.687E+016 days)
    Half-Life from Model Lake : 2.013E+019  hours   (8.386E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       6.45e-010       0.773        1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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