ChemSpider 2D Image | 8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one | C25H26O6

8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one

  • Molecular FormulaC25H26O6
  • Average mass422.470 Da
  • Monoisotopic mass422.172943 Da
  • ChemSpider ID347837

More details:

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

2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 8-(2,4-dihydroxyphenyl)-3,4-dihydro-5-hydroxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-g]chromen-6-on [German] [ACD/IUPAC Name]
8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one [ACD/IUPAC Name]
8-(2,4-Dihydroxyphényl)-5-hydroxy-2,2-diméthyl-7-(3-méthyl-2-butén-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-g]chromén-6-one [French] [ACD/IUPAC Name]
2-(2,4-Dihydroxy-phenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-but-2-enyl)-7,8-dihydro-6H-benzo[1,2-b:5,4-b']dipyran-4-one
8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one
dihydrocudraflavone B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL485977/

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

AIDS098110 [DBID]
AIDS-098110 [DBID]
NSC692945 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 217.2±25.0 °C
Index of Refraction: 1.623
Molar Refractivity: 116.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 7923.08
ACD/KOC (pH 5.5): 21270.11
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2029.76
ACD/KOC (pH 7.4): 5449.03
Polar Surface Area: 96 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 329.4±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) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-015  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.007652
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064332 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 :   1.74E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.448E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -15.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0352
   Biowin2 (Non-Linear Model)     :   0.9329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0090  (months      )
   Biowin4 (Primary Survey Model) :   3.2673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2779
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2812
 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):  1.47E-010 Pa (1.1E-012 mm Hg)
  Log Koa (Koawin est  ): 22.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+004 
       Octanol/air (Koa) model:  4.15E+009 
   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 = 333.1477 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.116 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   111.250000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.834 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    :  6.865E+005
      Log Koc:  5.837 

 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 = 3.867 (BCF = 7357)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.916E+013  hours   (2.882E+012 days)
    Half-Life from Model Lake : 7.545E+014  hours   (3.144E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       5.3e-005        0.187        1000       
   Water     1.28            1.44e+003    1000       
   Soil      42.6            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 6.08e+003 hr

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