ChemSpider 2D Image | 4-Hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxy-2-propanyl)-9-(3-methyl-2-buten-1-yl)-2,3-dihydro-5H-furo[3,2-g]chromen-5-one | C25H26O6

4-Hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxy-2-propanyl)-9-(3-methyl-2-buten-1-yl)-2,3-dihydro-5H-furo[3,2-g]chromen-5-one

  • Molecular FormulaC25H26O6
  • Average mass422.470 Da
  • Monoisotopic mass422.172943 Da
  • ChemSpider ID169610

More details:

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

4-Hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxy-2-propanyl)-9-(3-methyl-2-buten-1-yl)-2,3-dihydro-5H-furo[3,2-g]chromen-5-on [German] [ACD/IUPAC Name]
4-Hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxy-2-propanyl)-9-(3-methyl-2-buten-1-yl)-2,3-dihydro-5H-furo[3,2-g]chromen-5-one [ACD/IUPAC Name]
4-Hydroxy-6-(4-hydroxyphényl)-2-(2-hydroxy-2-propanyl)-9-(3-méthyl-2-butén-1-yl)-2,3-dihydro-5H-furo[3,2-g]chromén-5-one [French] [ACD/IUPAC Name]
4-Hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-en-1-yl)-2,3-dihydro-5H-furo[3,2-g]chromen-5-one
5H-Furo[3,2-g][1]benzopyran-5-one, 2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-6-(4-hydroxyphenyl)-9-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
130289-28-0 [RN]
4-HYDROXY-6-(4-HYDROXYPHENYL)-2-(2-HYDROXYPROPAN-2-YL)-9-(3-METHYLBUT-2-EN-1-YL)-2H,3H,5H-FURO[3,2-G]CHROMEN-5-ONE
68236-11-3 [RN]
79448-15-0 [RN]
Euchrenone b(10)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 656.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 226.1±25.0 °C
Index of Refraction: 1.644
Molar Refractivity: 115.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2970.15
ACD/KOC (pH 5.5): 10494.67
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 594.51
ACD/KOC (pH 7.4): 2100.62
Polar Surface Area: 96 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 319.3±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-015  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  25.42
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.07 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 :   3.99E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -19.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8578
   Biowin2 (Non-Linear Model)     :   0.7987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8192  (months      )
   Biowin4 (Primary Survey Model) :   3.1180  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0402
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5045
 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):  1.64E-010 Pa (1.23E-012 mm Hg)
  Log Koa (Koawin est  ): 23.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+004 
       Octanol/air (Koa) model:  5.21E+010 
   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 = 187.4425 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.500000 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     30.846 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    :  1.772E+004
      Log Koc:  4.248 

 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 = 2.027 (BCF = 106.5)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.02E+018  hours   (1.258E+017 days)
    Half-Life from Model Lake : 3.294E+019  hours   (1.373E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       2.29e-009       0.374        1000       
   Water     9.13            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.869           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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