ChemSpider 2D Image | 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-one | C26H26O6

5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-one

  • Molecular FormulaC26H26O6
  • Average mass434.481 Da
  • Monoisotopic mass434.172943 Da
  • ChemSpider ID4476237

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, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-
2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-on [German] [ACD/IUPAC Name]
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-one [ACD/IUPAC Name]
5-Hydroxy-7-(4-hydroxy-3-méthoxyphényl)-2,2-diméthyl-10-(3-méthyl-2-butén-1-yl)-2H,6H-pyrano[3,2-g]chromén-6-one [French] [ACD/IUPAC Name]
133830-92-9 [RN]
2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 5-hydrozy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-
5-HYDROXY-3-(4-HYDROXY-3-METHOXYPHENYL)-8,8-DIMETHYL-10-(3-METHYLBUT-2-EN-1-YL)-4H,8H-PYRANO[3,2-G]CHROMEN-4-ONE
5-HYDROXY-3-(4-HYDROXY-3-METHOXYPHENYL)-8,8-DIMETHYL-10-(3-METHYLBUT-2-EN-1-YL)PYRANO[3,2-G]CHROMEN-4-ONE
7-(4'-Hydroxy-3'-methoxyphenyl)-5-hydroxy-2,2-dimethyl-10-prenyl-2H,6H-benzo-(1,2-b-5,4-b')dipyran-6-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 648.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 220.9±25.0 °C
Index of Refraction: 1.616
Molar Refractivity: 120.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 10671.97
ACD/KOC (pH 5.5): 25382.72
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 825.88
ACD/KOC (pH 7.4): 1964.32
Polar Surface Area: 85 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 345.5±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-014  (Modified Grain method)
    Subcooled liquid VP: 5.55E-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):  0.1817
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095635 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 :   2.67E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.317E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -16.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9293
   Biowin2 (Non-Linear Model)     :   0.9468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8093  (months      )
   Biowin4 (Primary Survey Model) :   3.2463  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2476
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3753
 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):  7.4E-010 Pa (5.55E-012 mm Hg)
  Log Koa (Koawin est  ): 21.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E+003 
       Octanol/air (Koa) model:  1.1E+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 = 204.0858 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    55.599998 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     29.681 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    :  1.149E+006
      Log Koc:  6.060 

 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 = 2.911 (BCF = 815.3)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.576E+015  hours   (1.907E+014 days)
    Half-Life from Model Lake : 4.992E+016  hours   (2.08E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       2.98e-007       0.355        1000       
   Water     7.2             1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.21e+003 hr




                    

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