ChemSpider 2D Image | 5b,7,9-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-5b,11a-dihydro-2H,6H-furo[2,3-b:4,5-g']dichromen-6-one | C25H24O7

5b,7,9-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-5b,11a-dihydro-2H,6H-furo[2,3-b:4,5-g']dichromen-6-one

  • Molecular FormulaC25H24O7
  • Average mass436.454 Da
  • Monoisotopic mass436.152191 Da
  • ChemSpider ID4477315

More details:






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

2H,6H-Pyrano[3',2':5,6]benzofuro[2,3-b][1]benzopyran-6-one, 5b,11a-dihydro-5b,7,9-trihydroxy-2,2-dimethyl-8-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
5b,7,9-Trihydroxy-2,2-dimethyl-8-(3-methyl-2-buten-1-yl)-5b,11a-dihydro-2H,6H-chromeno[6',7':4,5]furo[2,3-b]chromen-6-on [German] [ACD/IUPAC Name]
5b,7,9-Trihydroxy-2,2-dimethyl-8-(3-methyl-2-buten-1-yl)-5b,11a-dihydro-2H,6H-chromeno[6',7':4,5]furo[2,3-b]chromen-6-one [ACD/IUPAC Name]
5b,7,9-Trihydroxy-2,2-diméthyl-8-(3-méthyl-2-butén-1-yl)-5b,11a-dihydro-2H,6H-chroméno[6',7':4,5]furo[2,3-b]chromén-6-one [French] [ACD/IUPAC Name]
5b,7,9-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-5b,11a-dihydro-2H,6H-furo[2,3-b:4,5-g']dichromen-6-one
2H,6H-chromeno[6',7':4,5]furo[2,3-b]chromen-6-one, 5b,11-dihydro-2,2-dimethyl-8-(3-methylbut-2-enyl)-5b,7,9-trihydroxy-
497858-69-2 [RN]
Kraussianone 5

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

Density: 1.4±0.1 g/cm3
Boiling Point: 686.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 238.4±25.0 °C
Index of Refraction: 1.662
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29514.67
ACD/KOC (pH 5.5): 54779.06
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 10846.04
ACD/KOC (pH 7.4): 20130.19
Polar Surface Area: 105 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 312.8±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-016  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  0.8544
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.226E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -14.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8607
   Biowin2 (Non-Linear Model)     :   0.8860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6515  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1311  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3824
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4363
 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):  2.27E-011 Pa (1.7E-013 mm Hg)
  Log Koa (Koawin est  ): 19.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+005 
       Octanol/air (Koa) model:  1.04E+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 = 363.6006 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.180 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    :  3.552E+004
      Log Koc:  4.551 

 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 = 2.442 (BCF = 276.9)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.431E+013  hours   (5.961E+011 days)
    Half-Life from Model Lake : 1.561E+014  hours   (6.503E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.000759        0.327        1000       
   Water     2.98            4.32e+003    1000       
   Soil      76.1            8.64e+003    1000       
   Sediment  20.9            3.89e+004    0          
     Persistence Time: 8.36e+003 hr




                    

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