ChemSpider 2D Image | 5a-Methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromen-8-one | C22H22O9

5a-Methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromen-8-one

  • Molecular FormulaC22H22O9
  • Average mass430.405 Da
  • Monoisotopic mass430.126373 Da
  • ChemSpider ID336823

More details:

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

5a-Methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromen-8-on [German] [ACD/IUPAC Name]
5a-Methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromen-8-one [ACD/IUPAC Name]
5a-Méthoxy-9-(3,4,5-triméthoxyphényl)-5a,6,8a,9-tétrahydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromén-8-one [French] [ACD/IUPAC Name]
8H-1,3-Dioxolo[4,5-g]furo[3,4-b][1]benzopyran-8-one, 5a,6,8a,9-tetrahydro-5a-methoxy-9-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]

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

AIDS143832 [DBID]
AIDS-143832 [DBID]
NCI60_022586 [DBID]
NSC665488 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 565.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 246.4±30.2 °C
Index of Refraction: 1.618
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.37
ACD/KOC (pH 5.5): 362.15
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.37
ACD/KOC (pH 7.4): 362.15
Polar Surface Area: 91 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 301.4±5.0 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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-011  (Modified Grain method)
    Subcooled liquid VP: 3.72E-009 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):  3525
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.913E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -14.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5519
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7911  (months      )
   Biowin4 (Primary Survey Model) :   3.5984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8958
   Biowin6 (MITI Non-Linear Model):   0.6177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0673
 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):  4.96E-007 Pa (3.72E-009 mm Hg)
  Log Koa (Koawin est  ): 14.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05 
       Octanol/air (Koa) model:  77.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.8968 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2616
      Log Koc:  3.418 

 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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.142E+013  hours   (1.309E+012 days)
    Half-Life from Model Lake : 3.428E+014  hours   (1.428E+013 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       1.62e-007       1.21         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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