ChemSpider 2D Image | 5-Hydroxy-7-[4-hydroxy-2-methoxy-5-(3-methyl-2-butenyl)phenyl]-2,2-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one | C26H28O6

5-Hydroxy-7-[4-hydroxy-2-methoxy-5-(3-methyl-2-butenyl)phenyl]-2,2-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one

  • Molecular FormulaC26H28O6
  • Average mass436.497 Da
  • Monoisotopic mass436.188599 Da
  • ChemSpider ID551063

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, 7,8-dihydro-5-hydroxy-7-[4-hydroxy-2-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-2,2-dimethyl- [ACD/Index Name]
5-Hydroxy-7-[4-hydroxy-2-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-2,2-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-on [German] [ACD/IUPAC Name]
5-Hydroxy-7-[4-hydroxy-2-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-2,2-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one [ACD/IUPAC Name]
5-Hydroxy-7-[4-hydroxy-2-méthoxy-5-(3-méthyl-2-butén-1-yl)phényl]-2,2-diméthyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromén-6-one [French] [ACD/IUPAC Name]
5-Hydroxy-7-[4-hydroxy-2-methoxy-5-(3-methyl-2-butenyl)phenyl]-2,2-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one
71765-79-2 [RN]
2`-O-METHYLCAJANONE
2'-O-Methylcajanone
5-hydroxy-3-[4-hydroxy-2-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-8,8-dimethyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-one
5-hydroxy-3-[4-hydroxy-2-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-8,8-dimethyl-2H,3H-pyrano[3,2-g]chromen-4-one

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: 1.2±0.1 g/cm3
Boiling Point: 636.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 215.5±25.0 °C
Index of Refraction: 1.600
Molar Refractivity: 121.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.81
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 28543.72
ACD/KOC (pH 5.5): 53571.32
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 12942.85
ACD/KOC (pH 7.4): 24291.36
Polar Surface Area: 85 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 354.2±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) =  7.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.51E-015  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  0.00499
       log Kow used: 7.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.19  (KowWin est)
  Log Kaw used:  -13.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0993
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7886  (months      )
   Biowin4 (Primary Survey Model) :   3.2160  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3126
   Biowin6 (MITI Non-Linear Model):   0.0483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4224
 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):  3.49E-010 Pa (2.62E-012 mm Hg)
  Log Koa (Koawin est  ): 20.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E+003 
       Octanol/air (Koa) model:  5.64E+007 
   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 = 373.8800 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.598 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 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    :  1.327E+006
      Log Koc:  6.123 

 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 = 3.710 (BCF = 5128)
       log Kow used: 7.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.414E+011  hours   (3.089E+010 days)
    Half-Life from Model Lake : 8.088E+012  hours   (3.37E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00128         0.323        1000       
   Water     1.35            1.44e+003    1000       
   Soil      38              2.88e+003    1000       
   Sediment  60.7            1.3e+004     0          
     Persistence Time: 5.45e+003 hr

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