ChemSpider 2D Image | 5b,7-Dihydroxy-2,2,10,10-tetramethyl-5b,13a-dihydro-2H,6H,10H-chromeno[6',7':4,5]furo[2,3-b]pyrano[3,2-g]chromen-6-one | C25H22O7

5b,7-Dihydroxy-2,2,10,10-tetramethyl-5b,13a-dihydro-2H,6H,10H-chromeno[6',7':4,5]furo[2,3-b]pyrano[3,2-g]chromen-6-one

  • Molecular FormulaC25H22O7
  • Average mass434.438 Da
  • Monoisotopic mass434.136566 Da
  • ChemSpider ID4477314

More details:






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

2H,6H,10H-Pyrano[3',2':5,6]benzofuro[2,3-b]pyrano[3,2-g][1]benzopyran-6-one, 5b,13a-dihydro-5b,7-dihydroxy-2,2,10,10-tetramethyl- [ACD/Index Name]
5b,7-Dihydroxy-2,2,10,10-tetramethyl-5b,13a-dihydro-2H,6H,10H-chromeno[6',7':4,5]furo[2,3-b]pyrano[3,2-g]chromen-6-on [German] [ACD/IUPAC Name]
5b,7-Dihydroxy-2,2,10,10-tetramethyl-5b,13a-dihydro-2H,6H,10H-chromeno[6',7':4,5]furo[2,3-b]pyrano[3,2-g]chromen-6-one [ACD/IUPAC Name]
5b,7-Dihydroxy-2,2,10,10-tétraméthyl-5b,13a-dihydro-2H,6H,10H-chroméno[6',7':4,5]furo[2,3-b]pyrano[3,2-g]chromén-6-one [French] [ACD/IUPAC Name]
2H,6H,10H-chromeno[6',7':4,5]furo[2,3-b]pyrano[3,2-g]chromen-6-one, 5b,13a-dihydro-5b,7-dihydroxy-2,2,10,10-tetramethyl-
497858-68-1 [RN]
Kraussianone 4

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

Density: 1.4±0.1 g/cm3
Boiling Point: 665.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 232.7±25.0 °C
Index of Refraction: 1.656
Molar Refractivity: 113.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.48
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 44076.49
ACD/KOC (pH 5.5): 71688.61
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 6000.27
ACD/KOC (pH 7.4): 9759.19
Polar Surface Area: 94 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 308.2±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-015  (Modified Grain method)
    Subcooled liquid VP: 8.39E-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):  1.329
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50464 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 :   6.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -12.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6392
   Biowin2 (Non-Linear Model)     :   0.7538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4042  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0866  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6489
   Biowin6 (MITI Non-Linear Model):   0.1438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6249
 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):  1.12E-010 Pa (8.39E-013 mm Hg)
  Log Koa (Koawin est  ): 17.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+004 
       Octanol/air (Koa) model:  8.53E+004 
   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 = 332.7066 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.147 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 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    :  3.446E+004
      Log Koc:  4.537 

 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 = 2.281 (BCF = 190.9)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.901E+011  hours   (7.92E+009 days)
    Half-Life from Model Lake : 2.074E+012  hours   (8.64E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.00423         0.69         1000       
   Water     4.11            4.32e+003    1000       
   Soil      77.6            8.64e+003    1000       
   Sediment  18.2            3.89e+004    0          
     Persistence Time: 6.26e+003 hr




                    

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