ChemSpider 2D Image | 5-Hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[2,3-f]chromen-4-one | C25H26O8

5-Hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[2,3-f]chromen-4-one

  • Molecular FormulaC25H26O8
  • Average mass454.469 Da
  • Monoisotopic mass454.162781 Da
  • ChemSpider ID10283325

More details:

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

133740-64-4 [RN]
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-2-(2,4,5-trihydroxyphenyl)- [ACD/Index Name]
5-Hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[2,3-f]chromen-4-on [German] [ACD/IUPAC Name]
5-Hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[2,3-f]chromen-4-one [ACD/IUPAC Name]
5-Hydroxy-3-(3-hydroxy-3-méthylbutyl)-8,8-diméthyl-2-(2,4,5-trihydroxyphényl)-4H,8H-pyrano[2,3-f]chromén-4-one [French] [ACD/IUPAC Name]
5,2',4',5'-Tetrahydroxy-3-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':7,8]flavone
5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[2,3-h]chromen-4-one
5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-2-(2,4,5-trihydroxyphenyl)pyrano[2,3-f]chromen-4-one
5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-2-(2,4,5-trihydroxyphenyl)pyrano[2,3-h]chromen-4-one
KB 2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.4±0.1 g/cm3
Boiling Point: 739.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 254.4±26.4 °C
Index of Refraction: 1.654
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 536.01
ACD/KOC (pH 5.5): 3054.83
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 74.58
ACD/KOC (pH 7.4): 425.03
Polar Surface Area: 137 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 325.2±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-019  (Modified Grain method)
    Subcooled liquid VP: 3.5E-016 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):  48.15
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1517.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.291E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -22.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0184
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0599  (months      )
   Biowin4 (Primary Survey Model) :   3.0920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1053
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0416
 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):  4.67E-014 Pa (3.5E-016 mm Hg)
  Log Koa (Koawin est  ): 25.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E+007 
       Octanol/air (Koa) model:  7.78E+012 
   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 = 526.3436 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.631 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.510000 E-17 cm3/molecule-sec
      Half-Life =     0.062 Days (at 7E11 mol/cm3)
      Half-Life =      1.486 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    :  51.46
      Log Koc:  1.711 

 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 = 1.601 (BCF = 39.92)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.653E+021  hours   (6.888E+019 days)
    Half-Life from Model Lake : 1.803E+022  hours   (7.515E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       2.05e-008       0.367        1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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