ChemSpider 2D Image | (6R,6aS,12aR)-6,11,12a-Trihydroxy-2,3,9-trimethoxy-6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one | C19H18O9

(6R,6aS,12aR)-6,11,12a-Trihydroxy-2,3,9-trimethoxy-6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one

  • Molecular FormulaC19H18O9
  • Average mass390.341 Da
  • Monoisotopic mass390.095093 Da
  • ChemSpider ID151864
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(6R,6aS,12aR)-6,11,12a-Trihydroxy-2,3,9-trimethoxy-6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-on [German] [ACD/IUPAC Name]
(6R,6aS,12aR)-6,11,12a-Trihydroxy-2,3,9-trimethoxy-6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one [ACD/IUPAC Name]
(6R,6aS,12aR)-6,11,12a-Trihydroxy-2,3,9-triméthoxy-6a,12a-dihydrochroméno[3,4-b]chromén-12(6H)-one [French] [ACD/IUPAC Name]
[1]Benzopyrano[3,4-b][1]benzopyran-12(6H)-one, 6a,12a-dihydro-6,11,12a-trihydroxy-2,3,9-trimethoxy-, (6R,6aS,12aR)- [ACD/Index Name]
(6R,6AS,12AR)-6,11,12A-TRIHYDROXY-2,3,9-TRIMETHOXY-6,6A,12,12A-TETRAHYDRO-5,7-DIOXATETRAPHEN-12-ONE
(6R,6AS,12AR)-6,11,12A-TRIHYDROXY-2,3,9-TRIMETHOXY-6,6A-DIHYDRO-5,7-DIOXATETRAPHEN-12-ONE
64461-44-5 [RN]
Clitoriacetal

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

Density: 1.5±0.1 g/cm3
Boiling Point: 684.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 249.1±25.0 °C
Index of Refraction: 1.656
Molar Refractivity: 94.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.09
ACD/KOC (pH 5.5): 462.82
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 6.60
ACD/KOC (pH 7.4): 80.20
Polar Surface Area: 124 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 255.8±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  8705
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26908 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.475E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -14.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3187
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0277  (months      )
   Biowin4 (Primary Survey Model) :   3.6636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9967
   Biowin6 (MITI Non-Linear Model):   0.7058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6720
 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):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 14.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  120 
   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 = 310.6219 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.793 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  139.8
      Log Koc:  2.146 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+013  hours   (5.786E+011 days)
    Half-Life from Model Lake : 1.515E+014  hours   (6.312E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00113         0.826        1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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