ChemSpider 2D Image | 3,5-Dihydroxy-2-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-8,9,9-trimethyl-8,9-dihydro-4H-furo[2,3-h]chromen-4-one | C25H24O7

3,5-Dihydroxy-2-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-8,9,9-trimethyl-8,9-dihydro-4H-furo[2,3-h]chromen-4-one

  • Molecular FormulaC25H24O7
  • Average mass436.454 Da
  • Monoisotopic mass436.152191 Da
  • ChemSpider ID8496279

More details:






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

3,5-Dihydroxy-2-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-8,9,9-trimethyl-8,9-dihydro-4H-furo[2,3-h]chromen-4-on [German] [ACD/IUPAC Name]
3,5-Dihydroxy-2-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-8,9,9-trimethyl-8,9-dihydro-4H-furo[2,3-h]chromen-4-one [ACD/IUPAC Name]
3,5-Dihydroxy-2-(8-hydroxy-2,2-diméthyl-2H-chromén-6-yl)-8,9,9-triméthyl-8,9-dihydro-4H-furo[2,3-h]chromén-4-one [French] [ACD/IUPAC Name]
4H-Furo[2,3-h]-1-benzopyran-4-one, 8,9-dihydro-3,5-dihydroxy-2-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-8,9,9-trimethyl- [ACD/Index Name]
Broussonol B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 654.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 226.3±25.0 °C
Index of Refraction: 1.643
Molar Refractivity: 115.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1513.60
ACD/KOC (pH 5.5): 6416.93
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 194.83
ACD/KOC (pH 7.4): 825.97
Polar Surface Area: 105 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 319.2±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-017  (Modified Grain method)
    Subcooled liquid VP: 4.29E-014 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):  0.06225
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038725 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 :   1.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.672E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -13.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9648
   Biowin2 (Non-Linear Model)     :   0.9303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8863  (months      )
   Biowin4 (Primary Survey Model) :   3.3291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5934
   Biowin6 (MITI Non-Linear Model):   0.1082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1878
 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):  5.72E-012 Pa (4.29E-014 mm Hg)
  Log Koa (Koawin est  ): 19.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E+005 
       Octanol/air (Koa) model:  4.29E+006 
   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 = 306.0896 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.160 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.600000 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.183 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    :  3.123E+004
      Log Koc:  4.495 

 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 = 3.008 (BCF = 1019)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+012  hours   (4.471E+010 days)
    Half-Life from Model Lake : 1.171E+013  hours   (4.877E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.00726         0.606        1000       
   Water     3.29            1.44e+003    1000       
   Soil      39.7            2.88e+003    1000       
   Sediment  57              1.3e+004     0          
     Persistence Time: 3.71e+003 hr




                    

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