ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-3-methoxy-4H-chromen-4-one | C26H28O7

2-(3,4-Dihydroxyphenyl)-6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-3-methoxy-4H-chromen-4-one

  • Molecular FormulaC26H28O7
  • Average mass452.496 Da
  • Monoisotopic mass452.183502 Da
  • ChemSpider ID9191040

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(3,4-Dihydroxyphenyl)-6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-3-methoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-3-methoxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(3,4-Dihydroxyphényl)-6-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-5,7-dihydroxy-3-méthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-3-methoxy- [ACD/Index Name]
2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-3-methoxy-4H-chromen-4-one
5,7,3',4'-tetrahydroxy-3-methoxy-6-geranylflavone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL457262/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 703.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 238.4±26.4 °C
Index of Refraction: 1.655
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 8620.70
ACD/KOC (pH 5.5): 21720.97
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 463.15
ACD/KOC (pH 7.4): 1166.97
Polar Surface Area: 116 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 334.4±5.0 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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-017  (Modified Grain method)
    Subcooled liquid VP: 4E-014 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):  0.02255
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22421 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 :   5.34E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.732E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -17.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8414
   Biowin2 (Non-Linear Model)     :   0.3016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0273
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2290
 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):  5.33E-012 Pa (4E-014 mm Hg)
  Log Koa (Koawin est  ): 23.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63E+005 
       Octanol/air (Koa) model:  2.24E+011 
   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 = 428.8792 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.956 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   138.500000 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     11.915 Min
   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    :  6.034E+005
      Log Koc:  5.781 

 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 = 3.315 (BCF = 2063)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.332E+016  hours   (9.718E+014 days)
    Half-Life from Model Lake : 2.544E+017  hours   (1.06E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       8.66e-006       0.149        1000       
   Water     2.51            900          1000       
   Soil      44.8            1.8e+003     1000       
   Sediment  52.7            8.1e+003     0          
     Persistence Time: 3.66e+003 hr

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