ChemSpider 2D Image | 10-(1,3-Benzodioxol-5-yl)-8,9-dihydro-7H-[1,3]benzodioxolo[4,5-f]isoindol-7-one | C20H13NO5

10-(1,3-Benzodioxol-5-yl)-8,9-dihydro-7H-[1,3]benzodioxolo[4,5-f]isoindol-7-one

  • Molecular FormulaC20H13NO5
  • Average mass347.321 Da
  • Monoisotopic mass347.079376 Da
  • ChemSpider ID4438170

More details:

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

10-(1,3-Benzodioxol-5-yl)-8,9-dihydro-7H-[1,3]benzodioxolo[4,5-f]isoindol-7-on [German] [ACD/IUPAC Name]
10-(1,3-Benzodioxol-5-yl)-8,9-dihydro-7H-[1,3]benzodioxolo[4,5-f]isoindol-7-one [ACD/IUPAC Name]
10-(1,3-Benzodioxol-5-yl)-8,9-dihydro-7H-[1,3]benzodioxolo[4,5-f]isoindol-7-one [French] [ACD/IUPAC Name]
7H-1,3-Benzodioxolo[4,5-f]isoindol-7-one, 10-(1,3-benzodioxol-5-yl)-8,9-dihydro- [ACD/Index Name]
10-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-f]isoindol-7-one
10-Benzo[1,3]dioxol-5-yl-8,9-dihydro-1,3-dioxa-8-aza-dicyclopenta[a,g]naphthalen-7-one
203935-39-1 [RN]
Helioxanthin 5-4-2
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL367646/

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

AIDS225665 [DBID]
AIDS-225665 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Anti-infection MedChem Express HY-16679
      Anti-infection; MedChem Express HY-16679
      HBV MedChem Express HY-16679
      Helioxanthin derivative 5-4-2 is an analogue of helioxanthin, exhibites significant in vitro anti-HBV activity with EC50 of 0.08 uM in HepG2.2.15 cells. MedChem Express
      Helioxanthin derivative 5-4-2 is an analogue of helioxanthin, exhibites significant in vitro anti-HBV activity with EC50 of 0.08 uM in HepG2.2.15 cells.; IC50 value: 0.08 uM (EC50) [1][2]; Target: Anti-HBV; Helioxanthin derivative 5-4-2 had potent anti-HBV activities in HepG2.2.15 cells, with the EC50s of 1 and 0.08 microM, respectively. MedChem Express HY-16679
      Helioxanthin derivative 5-4-2 is an analogue of helioxanthin, exhibites significant in vitro anti-HBV activity with EC50 of 0.08 uM in HepG2.2.15 cells.;IC50 value: 0.08 uM (EC50) [1][2];Target: Anti-HBVHelioxanthin derivative 5-4-2 had potent anti-HBV activities in HepG2.2.15 cells, with the EC50s of 1 and 0.08 microM, respectively. The lamivudine-resistant HBV, L526M/M550V double mutant strain, was also sensitive to helioxanthin and 5-4-2. This class of compounds not only inhibited HBV DNA, but also decreased HBV mRNA and HBV protein expression. The EC50 of HBV DNA inhibition was consistent with the EC50 of HBV 3.5 Kb transcript inhibition, which was 1 and 0.09 microM for helioxanthin and 5-4-2 respectively. MedChem Express HY-16679

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

Density: 1.5±0.1 g/cm3
Boiling Point: 671.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 359.8±31.5 °C
Index of Refraction: 1.721
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.16
ACD/KOC (pH 5.5): 668.98
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.16
ACD/KOC (pH 7.4): 668.98
Polar Surface Area: 66 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 232.8±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-012  (Modified Grain method)
    Subcooled liquid VP: 6.87E-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):  24.78
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.699E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -13.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3614
   Biowin2 (Non-Linear Model)     :   0.1688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2438  (months      )
   Biowin4 (Primary Survey Model) :   3.6868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2258
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6445
 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):  9.16E-008 Pa (6.87E-010 mm Hg)
  Log Koa (Koawin est  ): 16.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.8 
       Octanol/air (Koa) model:  3.41E+003 
   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 = 483.9142 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.914 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   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    :  117.3
      Log Koc:  2.069 

 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 = 1.477 (BCF = 29.96)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.169E+011  hours   (3.821E+010 days)
    Half-Life from Model Lake :     1E+013  hours   (4.168E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       1.3e-005        0.417        1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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