ChemSpider 2D Image | Lupalbigenin | C25H26O5

Lupalbigenin

  • Molecular FormulaC25H26O5
  • Average mass406.471 Da
  • Monoisotopic mass406.178009 Da
  • ChemSpider ID8176969

More details:

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

4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-6-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
5,7-Dihydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-3-[4-hydroxy-3-(3-méthyl-2-butén-1-yl)phényl]-6-(3-méthyl-2-butén-1-yl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
76754-24-0 [RN]
Lupalbigenin
[76754-24-0] [RN]
5,7,4'-Trihydroxy-6,3'-diprenylisoflavone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463936/
MFCD06796684

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

0RZW2IS86C [DBID]
UNII:0RZW2IS86C [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 623.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 213.1±25.0 °C
Index of Refraction: 1.634
Molar Refractivity: 116.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5929.82
ACD/KOC (pH 5.5): 17222.58
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1122.99
ACD/KOC (pH 7.4): 3261.61
Polar Surface Area: 87 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 326.1±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) =  7.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-015  (Modified Grain method)
    Subcooled liquid VP: 2.23E-012 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):  0.003783
       log Kow used: 7.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036854 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 :   6.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.55  (KowWin est)
  Log Kaw used:  -13.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1495
   Biowin2 (Non-Linear Model)     :   0.9484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2397  (months      )
   Biowin4 (Primary Survey Model) :   3.2982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0498
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2998
 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):  2.97E-010 Pa (2.23E-012 mm Hg)
  Log Koa (Koawin est  ): 21.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+004 
       Octanol/air (Koa) model:  3.28E+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 = 407.0470 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.919 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    :  1.882E+006
      Log Koc:  6.275 

 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 = 3.216 (BCF = 1645)
       log Kow used: 7.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.819E+012  hours   (7.578E+010 days)
    Half-Life from Model Lake : 1.984E+013  hours   (8.267E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00065         0.196        1000       
   Water     1.27            1.44e+003    1000       
   Soil      38.4            2.88e+003    1000       
   Sediment  60.4            1.3e+004     0          
     Persistence Time: 5.6e+003 hr

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