ChemSpider 2D Image | 11-(1,3-Benzodioxol-5-yl)-8,9-dihydro[1,3]benzodioxolo[4,5-g]phthalazine-7,10-dione | C20H12N2O6

11-(1,3-Benzodioxol-5-yl)-8,9-dihydro[1,3]benzodioxolo[4,5-g]phthalazine-7,10-dione

  • Molecular FormulaC20H12N2O6
  • Average mass376.319 Da
  • Monoisotopic mass376.069550 Da
  • ChemSpider ID4881614

More details:

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

1,3-Benzodioxolo[4,5-g]phthalazine-7,10-dione, 11-(1,3-benzodioxol-5-yl)-8,9-dihydro- [ACD/Index Name]
11-(1,3-Benzodioxol-5-yl)-8,9-dihydro[1,3]benzodioxolo[4,5-g]phtalazine-7,10-dione [French] [ACD/IUPAC Name]
11-(1,3-Benzodioxol-5-yl)-8,9-dihydro[1,3]benzodioxolo[4,5-g]phthalazin-7,10-dion [German] [ACD/IUPAC Name]
11-(1,3-Benzodioxol-5-yl)-8,9-dihydro[1,3]benzodioxolo[4,5-g]phthalazine-7,10-dione [ACD/IUPAC Name]
11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione
11-(Benzo[d][1,3]dioxol-5-yl)-8,9-dihydro-[1,3]dioxolo[4',5':3,4]benzo[1,2-g]phthalazine-7,10-dione
11-Benzo[1,3]dioxol-5-yl-8,9-dihydro-1,3-dioxa-8,9-diaza-cyclopenta[a]anthracene-7,10-dione
840529-13-7 [RN]
Helioxanthin 8-1
Helioxanthin analogue 8-1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS225674 [DBID]
AIDS-225674 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Anti-infection MedChem Express HY-16680
      Anti-infection; MedChem Express HY-16680
      HBV MedChem Express HY-16680
      Helioxanthin 8-1 is an analogue of helioxanthin, exhibites significant in vitro anti-HBV/HCV/HSV-1/HIV activity with EC50 of MedChem Express http://www.medchemexpress.com/avx-13616.html
      Helioxanthin 8-1 is an analogue of helioxanthin, exhibites significant in vitro anti-HBV/HCV/HSV-1/HIV activity with EC50 of >5/10/1.4/15 uM.; IC50 value: >5/10/1.4/15 uM(HBV/HCV/HSV-1/HIV) [1]; Target: Antiviral agent; The cyclic hydrazide 28(Helioxanthin 8-1) showed the most potent antiHBV activity among those helioxanthin analogues tested. MedChem Express HY-16680
      Helioxanthin 8-1 is an analogue of helioxanthin, exhibites significant in vitro anti-HBV/HCV/HSV-1/HIV activity with EC50 of >5/10/1.4/15 uM.;IC50 value: >5/10/1.4/15 uM(HBV/HCV/HSV-1/HIV) [1];Target: Antiviral agent;The cyclic hydrazide 28(Helioxanthin 8-1) showed the most potent antiHBV activity among those helioxanthin analogues tested. In addition, compound 28 exhibited moderately potent activity against HIV. It would therefore be promising to study helioxanthin analogues that contain a six-membered ring instead of the five-membered ring found in the lactam [1]. 8-1 exhibited effective inhibition on DHBV replication. The combination of 8-1 with 3TC resulted in additional anti-DHBV activity. Viral induced cells displayed higher susceptibility to 8-1 treatment than non-induced cells. HBV X protein might not be an essential factor in the initiation of the biological activity of 8-1, as demonstrated by its absence in DHBV [2]. MedChem Express HY-16680

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.715
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.13
ACD/KOC (pH 5.5): 480.31
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.08
ACD/KOC (pH 7.4): 479.69
Polar Surface Area: 95 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 243.1±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-015  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  64.7
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  211.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -14.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1375
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2340  (months      )
   Biowin4 (Primary Survey Model) :   3.4395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3043
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0693
 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):  1.6E-010 Pa (1.2E-012 mm Hg)
  Log Koa (Koawin est  ): 17.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+004 
       Octanol/air (Koa) model:  2.84E+004 
   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 = 361.4012 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.309 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.05
      Log Koc:  1.478 

 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 = 0.942 (BCF = 8.747)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.985E+013  hours   (1.661E+012 days)
    Half-Life from Model Lake : 4.348E+014  hours   (1.811E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.000302        0.521        1000       
   Water     20.6            1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2e+003 hr

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