ChemSpider 2D Image | (6R,6aR,11aS)-2,2-Dimethyl-6a,11a-dihydro-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromene-6,9-diol | C20H18O5

(6R,6aR,11aS)-2,2-Dimethyl-6a,11a-dihydro-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromene-6,9-diol

  • Molecular FormulaC20H18O5
  • Average mass338.354 Da
  • Monoisotopic mass338.115417 Da
  • ChemSpider ID8195584

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6R,6aR,11aS)-2,2-Dimethyl-6a,11a-dihydro-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromen-6,9-diol [German] [ACD/IUPAC Name]
(6R,6aR,11aS)-2,2-Dimethyl-6a,11a-dihydro-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromene-6,9-diol [ACD/IUPAC Name]
(6R,6aR,11aS)-2,2-Diméthyl-6a,11a-dihydro-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromène-6,9-diol [French] [ACD/IUPAC Name]
2H,6H-Benzo[4,5]furo[2,3-d]benzo[1,2-b:5,6-b']dipyran-6,9-diol, 6a,11a-dihydro-2,2-dimethyl-, (6R,6aR,11aS)- [ACD/Index Name]
Daleformis
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL517795/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 513.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 264.4±30.1 °C
Index of Refraction: 1.652
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.63
ACD/KOC (pH 5.5): 890.02
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 91.97
ACD/KOC (pH 7.4): 883.72
Polar Surface Area: 68 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 247.4±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-012  (Modified Grain method)
    Subcooled liquid VP: 7.49E-010 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):  125.7
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.453 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 :   3.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.457E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -14.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1275
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2065  (months      )
   Biowin4 (Primary Survey Model) :   3.5381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6314
   Biowin6 (MITI Non-Linear Model):   0.4278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4572
 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):  9.99E-008 Pa (7.49E-010 mm Hg)
  Log Koa (Koawin est  ): 18.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30 
       Octanol/air (Koa) model:  3.79E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.7715 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.083 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.445E+004
      Log Koc:  4.160 

 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 = 1.872 (BCF = 74.5)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.113E+013  hours   (1.297E+012 days)
    Half-Life from Model Lake : 3.396E+014  hours   (1.415E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       2.69e-007       0.756        1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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