ChemSpider 2D Image | 11,12-Dimethoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one | C19H13NO5

11,12-Dimethoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one

  • Molecular FormulaC19H13NO5
  • Average mass335.310 Da
  • Monoisotopic mass335.079376 Da
  • ChemSpider ID317814

More details:






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

11,12-Dimethoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]chinolin-8-on [German] [ACD/IUPAC Name]
11,12-Diméthoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoléin-8-one [French] [ACD/IUPAC Name]
11,12-Dimethoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one [ACD/IUPAC Name]
8H-1,3-Benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one, 11,12-dimethoxy- [ACD/Index Name]
Oxo-O-methylbulbocapnine

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

NSC617672 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 596.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.7±30.1 °C
Index of Refraction: 1.700
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.74
ACD/KOC (pH 5.5): 1138.97
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.77
ACD/KOC (pH 7.4): 1139.20
Polar Surface Area: 67 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 231.4±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 2.4E-008 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):  0.7254
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.435E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -13.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1224
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2032  (months      )
   Biowin4 (Primary Survey Model) :   3.6502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6749
   Biowin6 (MITI Non-Linear Model):   0.4615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3999
 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):  3.2E-006 Pa (2.4E-008 mm Hg)
  Log Koa (Koawin est  ): 17.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  4.39E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.3010 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.964E+004
      Log Koc:  4.598 

 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 = 1.084 (BCF = 12.12)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.046E+012  hours   (1.269E+011 days)
    Half-Life from Model Lake : 3.323E+013  hours   (1.384E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       9.04e-008       2.88         1000       
   Water     9.38            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.643           1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

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