ChemSpider 2D Image | 13a-Hydroxy-8-methoxy-6a,13a-dihydro[1,3]dioxolo[6,7]chromeno[3,4-b]furo[3,2-g]chromen-13(6H)-one | C20H14O8

13a-Hydroxy-8-methoxy-6a,13a-dihydro[1,3]dioxolo[6,7]chromeno[3,4-b]furo[3,2-g]chromen-13(6H)-one

  • Molecular FormulaC20H14O8
  • Average mass382.320 Da
  • Monoisotopic mass382.068878 Da
  • ChemSpider ID4476915

More details:

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

1,3-Dioxolo[6,7][1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6H)-one, 6a,13a-dihydro-13a-hydroxy-8-methoxy- [ACD/Index Name]
13a-Hydroxy-8-methoxy-6a,13a-dihydro[1,3]dioxolo[6,7]chromeno[3,4-b]furo[3,2-g]chromen-13(6H)-on [German] [ACD/IUPAC Name]
13a-Hydroxy-8-methoxy-6a,13a-dihydro[1,3]dioxolo[6,7]chromeno[3,4-b]furo[3,2-g]chromen-13(6H)-one [ACD/IUPAC Name]
13a-Hydroxy-8-méthoxy-6a,13a-dihydro[1,3]dioxolo[6,7]chroméno[3,4-b]furo[3,2-g]chromén-13(6H)-one [French] [ACD/IUPAC Name]
(+)-12a-Hydroxypachyrrhizone
12a-hydroxypachyrrhizone
1-hydroxy-16-methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.0??,???.0?,?.0???,????.0???,????]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one
28768-44-7 [RN]

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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 629.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 334.3±31.5 °C
Index of Refraction: 1.705
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 165.96
ACD/KOC (pH 5.5): 1351.11
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.62
ACD/KOC (pH 7.4): 1348.32
Polar Surface Area: 97 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 240.5±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) =  -0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-013  (Modified Grain method)
    Subcooled liquid VP: 5.46E-011 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):  4512
       log Kow used: -0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9609.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.930E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.78  (KowWin est)
  Log Kaw used:  -13.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5682
   Biowin2 (Non-Linear Model)     :   0.7217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8763  (months      )
   Biowin4 (Primary Survey Model) :   3.4178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6329
   Biowin6 (MITI Non-Linear Model):   0.2385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1925
 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):  7.28E-009 Pa (5.46E-011 mm Hg)
  Log Koa (Koawin est  ): 12.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  412 
       Octanol/air (Koa) model:  2.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.9329 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.850 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  288
      Log Koc:  2.459 

 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: -0.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.588E+012  hours   (1.078E+011 days)
    Half-Life from Model Lake : 2.823E+013  hours   (1.176E+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       0.000122        0.962        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement