ChemSpider 2D Image | papyriflavonol A | C25H26O7

papyriflavonol A

  • Molecular FormulaC25H26O7
  • Average mass438.470 Da
  • Monoisotopic mass438.167847 Da
  • ChemSpider ID8518529

More details:

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

2-[3,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-3,5,7-trihydroxy-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-[3,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-3,5,7-trihydroxy-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one [ACD/IUPAC Name]
2-[3,4-Dihydroxy-5-(3-méthyl-2-butén-1-yl)phényl]-3,5,7-trihydroxy-6-(3-méthyl-2-butén-1-yl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-3,5,7-trihydroxy-6-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
papyriflavonol A
2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
3,5,7,3',4'-pentahydroxy-6,5'-di-(3-methyl-2-butenyl)flavone
363134-28-5 [RN]
5,7,3',4'-tetrahydroxy-6,5'-di-(γ,γ-dimethylallyl)-flavonol
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  • Miscellaneous

    • Chemical Class:

      A pentahydroxyflavone that is flavone substituted with hydroxy groups at positions 3, 5, 7, 3' and 4' and prenyl groups at positions 6 and 5'. Isolated from <ital>Broussonetia papyrifera</ital>, it ex hibits inhibitory activity against phospholipase A2 and tyrosinase. ChEBI CHEBI:66727
      A pentahydroxyflavone that is flavone substituted with hydroxy groups at positions 3, 5, 7, 3' and 4' and prenyl groups at positions 6 and 5'. Isolated from Broussonetia papyrifera, it ex; hibits inhi bitory activity against phospholipase A2 and tyrosinase. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66727
      A pentahydroxyflavone that is flavone substituted with hydroxy groups at positions 3, 5, 7, 3' and 4' and prenyl groups at positions 6 and 5'. Isolated from Broussonetia papyrifera, it exhibits inhibi tory activity against phospholipase A2 and tyrosinase. ChEBI CHEBI:66727

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

Density: 1.4±0.1 g/cm3
Boiling Point: 687.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 235.1±25.0 °C
Index of Refraction: 1.675
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4643.38
ACD/KOC (pH 5.5): 14425.84
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 744.46
ACD/KOC (pH 7.4): 2312.85
Polar Surface Area: 127 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 319.5±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-018  (Modified Grain method)
    Subcooled liquid VP: 1.08E-015 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):  0.03501
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.994E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -17.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4088
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0660
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0827
 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):  1.44E-013 Pa (1.08E-015 mm Hg)
  Log Koa (Koawin est  ): 23.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+007 
       Octanol/air (Koa) model:  1.09E+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 = 415.4120 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.538 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.500000 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.101 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    :  1.556E+005
      Log Koc:  5.192 

 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 = 3.222 (BCF = 1668)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.467E+016  hours   (6.11E+014 days)
    Half-Life from Model Lake :   1.6E+017  hours   (6.666E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.000485        0.195        1000       
   Water     2.86            900          1000       
   Soil      44.4            1.8e+003     1000       
   Sediment  52.8            8.1e+003     0          
     Persistence Time: 3.4e+003 hr

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