8-Hydroxy-7-(4-hydroxyphenyl)-5-methoxy-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 ID65853

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Names and Synonyms
Database ID(s)

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

2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 8-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)- [ACD/Index Name]

8-Hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-on [German] [ACD/IUPAC Name]

8-Hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-one [ACD/IUPAC Name]

8-Hydroxy-7-(4-hydroxyphényl)-5-méthoxy-2,2-diméthyl-10-(3-méthyl-2-butén-1-yl)-2H,6H-pyrano[3,2-g]chromén-6-one [French] [ACD/IUPAC Name]

2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 4-hydroxy-3-(p-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)- (8CI)

2H,8H-Benzo[1,2-b:5, 4-b']dipyran-2-one, 4-hydroxy-3- (4-hydroxyphenyl)-5-methoxy-8, 8-dimethyl-10-(3-methyl-2-butenyl)-

2H,8H-Benzo[1,2-b:5, 4-b']dipyran-2-one, 4-hydroxy-3- (p-hydroxyphenyl)-5-methoxy-8, 8-dimethyl-10-(3-methyl-2-butenyl)-

2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)-

2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 4-hydroxy-3-(p-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)-

2-HYDROXY-3-(4-HYDROXYPHENYL)-5-METHOXY-8,8-DIMETHYL-10-(3-METHYLBUT-2-EN-1-YL)-4H,8H-PYRANO[3,2-G]CHROMEN-4-ONE

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

AI3-01135 [DBID]

DivK1c_006370 [DBID]

KBio1_001314 [DBID]

KBio2_001224 [DBID]

KBio2_003792 [DBID]

KBio2_006360 [DBID]

KBio3_002298 [DBID]

KBioGR_002015 [DBID]

KBioSS_001224 [DBID]

NCI60_002632 [DBID]

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Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.3±0.1 g/cm³
Boiling Point:	657.1±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	101.7±3.0 kJ/mol
Flash Point:	224.2±25.0 °C
Index of Refraction:	1.622
Molar Refractivity:	120.4±0.3 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	5.74
ACD/LogD (pH 5.5):	4.31
ACD/BCF (pH 5.5):	628.26
ACD/KOC (pH 5.5):	1773.84
ACD/LogD (pH 7.4):	2.55
ACD/BCF (pH 7.4):	10.77
ACD/KOC (pH 7.4):	30.41
Polar Surface Area:	85 Å²
Polarizability:	47.7±0.5 10^-24cm³
Surface Tension:	51.6±3.0 dyne/cm
Molar Volume:	342.0±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-016  (Modified Grain method)
    Subcooled liquid VP: 1.59E-013 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):  0.03331
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046116 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 :   6.39E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.586E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -15.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0885
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9715  (months      )
   Biowin4 (Primary Survey Model) :   3.3772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4137
   Biowin6 (MITI Non-Linear Model):   0.0581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2644
 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):  2.12E-011 Pa (1.59E-013 mm Hg)
  Log Koa (Koawin est  ): 21.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+005 
       Octanol/air (Koa) model:  1.63E+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 = 385.0676 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.999 Min
   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    :  4.096E+004
      Log Koc:  4.612 

 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 = 3.264 (BCF = 1837)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.91E+014  hours   (7.958E+012 days)
    Half-Life from Model Lake : 2.083E+015  hours   (8.681E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.000148        0.284        1000       
   Water     1.94            1.44e+003    1000       
   Soil      46.6            2.88e+003    1000       
   Sediment  51.4            1.3e+004     0          
     Persistence Time: 5.48e+003 hr

Click to predict properties on the Chemicalize site

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

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