ChemSpider 2D Image | 8,9-Dihydro[1,3]benzodioxolo[6,5,4-de]benzo[g]pyrrolo[3,2,1-ij]quinoline-5,6-dione | C19H11NO4

8,9-Dihydro[1,3]benzodioxolo[6,5,4-de]benzo[g]pyrrolo[3,2,1-ij]quinoline-5,6-dione

  • Molecular FormulaC19H11NO4
  • Average mass317.295 Da
  • Monoisotopic mass317.068817 Da
  • ChemSpider ID10216687

More details:

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

[1,3]Benzodioxolo[6,5,4-de]benzo[g]pyrrolo[3,2,1-ij]quinoline-5,6-dione, 8,9-dihydro- [ACD/Index Name]
8,9-Dihydro[1,3]benzodioxolo[6,5,4-de]benzo[g]pyrrolo[3,2,1-ij]chinolin-5,6-dion [German] [ACD/IUPAC Name]
8,9-Dihydro[1,3]benzodioxolo[6,5,4-de]benzo[g]pyrrolo[3,2,1-ij]quinoléine-5,6-dione [French] [ACD/IUPAC Name]
8,9-Dihydro[1,3]benzodioxolo[6,5,4-de]benzo[g]pyrrolo[3,2,1-ij]quinoline-5,6-dione [ACD/IUPAC Name]
3,5-dioxa-11-azahexacyclo[9.9.2.0�,6.08,��.0�4,��.0�5,��]docosa-1,6,8(21),14(22),15,17,19-heptaene-12,13-dione
3,5-dioxa-11-azahexacyclo[9.9.2.0??,?.0?,????.0???,????.0???,???]docosa-1,6,8(21),14(22),15,17,19-heptaene-12,13-dione
Annobraine
Lettowianthine

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

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

Density: 1.6±0.0 g/cm3
Boiling Point: 611.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 90.7±0.0 kJ/mol
Flash Point: 323.4±0.0 °C
Index of Refraction: 1.847
Molar Refractivity: 86.5±0.0 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.80
ACD/KOC (pH 5.5): 821.36
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.80
ACD/KOC (pH 7.4): 821.36
Polar Surface Area: 56 Å2
Polarizability: 34.3±0.0 10-24cm3
Surface Tension: 88.8±0.0 dyne/cm
Molar Volume: 194.0±0.0 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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-011  (Modified Grain method)
    Subcooled liquid VP: 9.35E-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):  7.87
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.963E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -14.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1251
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3101
   Biowin6 (MITI Non-Linear Model):   0.1039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2147
 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):  1.25E-006 Pa (9.35E-009 mm Hg)
  Log Koa (Koawin est  ): 17.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41 
       Octanol/air (Koa) model:  4.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8233 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  577.3
      Log Koc:  2.761 

 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 = 1.087 (BCF = 12.21)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.353E+013  hours   (1.397E+012 days)
    Half-Life from Model Lake : 3.658E+014  hours   (1.524E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       3.75e-008       0.731        1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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