ChemSpider 2D Image | 9-(4-Hydroxy-3,5-dimethoxyphenyl)-6,9-dihydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromen-8-one | C20H16O8

9-(4-Hydroxy-3,5-dimethoxyphenyl)-6,9-dihydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromen-8-one

  • Molecular FormulaC20H16O8
  • Average mass384.336 Da
  • Monoisotopic mass384.084503 Da
  • ChemSpider ID338508

More details:

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

8H-1,3-Dioxolo[4,5-g]furo[3,4-b][1]benzopyran-8-one, 6,9-dihydro-9-(4-hydroxy-3,5-dimethoxyphenyl)- [ACD/Index Name]
9-(4-Hydroxy-3,5-dimethoxyphenyl)-6,9-dihydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromen-8-on [German] [ACD/IUPAC Name]
9-(4-Hydroxy-3,5-dimethoxyphenyl)-6,9-dihydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromen-8-one [ACD/IUPAC Name]
9-(4-Hydroxy-3,5-diméthoxyphényl)-6,9-dihydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromén-8-one [French] [ACD/IUPAC Name]

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

AIDS145124 [DBID]
AIDS-145124 [DBID]
NCI60_024198 [DBID]
NSC669380 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 575.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 208.6±23.6 °C
Index of Refraction: 1.687
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.31
ACD/KOC (pH 5.5): 158.46
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.28
ACD/KOC (pH 7.4): 157.80
Polar Surface Area: 93 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 246.4±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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-012  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  7062
       log Kow used: -0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.636 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -14.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0890
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2282  (months      )
   Biowin4 (Primary Survey Model) :   3.7906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8195
   Biowin6 (MITI Non-Linear Model):   0.6844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6812
 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):  5.47E-008 Pa (4.1E-010 mm Hg)
  Log Koa (Koawin est  ): 14.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.9 
       Octanol/air (Koa) model:  113 
   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 = 245.3834 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968746 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   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    :  8201
      Log Koc:  3.914 

 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: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.507E+013  hours   (1.878E+012 days)
    Half-Life from Model Lake : 4.917E+014  hours   (2.049E+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       9.65e-007       0.435        1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement