ChemSpider 2D Image | 8-hydroxy-5,6-dihydro-4H-11-oxa-6a-azabenzo[de]anthracene-7,10-dione | C15H11NO4

8-hydroxy-5,6-dihydro-4H-11-oxa-6a-azabenzo[de]anthracene-7,10-dione

  • Molecular FormulaC15H11NO4
  • Average mass269.252 Da
  • Monoisotopic mass269.068817 Da
  • ChemSpider ID10596309

More details:

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

4H,8H,11H-Benzo[ij]pyrano[2,3-b]quinolizine-8,11-dione, 5,6-dihydro-9-hydroxy- [ACD/Index Name]
8-hydroxy-5,6-dihydro-4H-11-oxa-6a-azabenzo[de]anthracene-7,10-dione
8-Hydroxy-5,6-dihydro-4H-11-oxa-6a-aza-benzo[de]anthracene-7,10-dione
9-Hydroxy-5,6-dihydro-4H,8H,11H-pyrano[3,2-c]pyrido[3,2,1-ij]chinolin-8,11-dion [German] [ACD/IUPAC Name]
9-Hydroxy-5,6-dihydro-4H,8H,11H-pyrano[3,2-c]pyrido[3,2,1-ij]quinoléine-8,11-dione [French] [ACD/IUPAC Name]
9-Hydroxy-5,6-dihydro-4H,8H,11H-pyrano[3,2-c]pyrido[3,2,1-ij]quinoline-8,11-dione [ACD/IUPAC Name]
11-Hydroxy-5,6-dihydro-4H,8H,9H-pyrano[3,2-c]pyrido[3,2,1-ij]quinoline-8,9-dione [ACD/IUPAC Name]
6-hydroxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,13,15-pentaene-4,8-dione
95594-15-3 [RN]
9-hydroxy-5,6-dihydro-4H-pyrano[3,2-c]pyrido[3,2,1-ij]quinoline-8,11-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-476/41055966 [DBID]
BAS 01910500 [DBID]
MLS000057580 [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: 426.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 211.7±28.7 °C
    Index of Refraction: 1.738
    Molar Refractivity: 68.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 2.88
    ACD/KOC (pH 5.5): 41.82
    ACD/LogD (pH 7.4): -0.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 79.4±5.0 dyne/cm
    Molar Volume: 170.9±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  4.019e+004
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  787.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.472E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -12.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2171
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7753  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5634
   Biowin6 (MITI Non-Linear Model):   0.4637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2223
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.24E-008 Pa (1.68E-010 mm Hg)
  Log Koa (Koawin est  ): 11.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  134 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9018 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.648 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.374998 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.084 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    :  10
      Log Koc:  1.000 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.042E+010  hours   (2.518E+009 days)
    Half-Life from Model Lake : 6.592E+011  hours   (2.747E+010 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       0.0027          0.816        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 571 hr

    Click to predict properties on the Chemicalize site


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