ChemSpider 2D Image | 9,10,13a-Trimethoxy-5,13a-dihydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline-8,13-dione | C21H19NO7

9,10,13a-Trimethoxy-5,13a-dihydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline-8,13-dione

  • Molecular FormulaC21H19NO7
  • Average mass397.378 Da
  • Monoisotopic mass397.116150 Da
  • ChemSpider ID549236

More details:






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

6H-1,3-Benzodioxolo[5,6-a]benzo[g]quinolizine-8,13-dione, 5,13a-dihydro-9,10,13a-trimethoxy- [ACD/Index Name]
9,10,13a-Trimethoxy-5,13a-dihydro-6H-[1,3]dioxolo[4,5-g]isochinolino[3,2-a]isochinolin-8,13-dion [German] [ACD/IUPAC Name]
9,10,13a-Trimethoxy-5,13a-dihydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline-8,13-dione
9,10,13a-Triméthoxy-5,13a-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinoléino[3,2-a]isoquinoléine-8,13-dione [French] [ACD/IUPAC Name]
9,10,13a-Trimethoxy-5,13a-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline-8,13-dione [ACD/IUPAC Name]
8,13-Dioxo-14-methoxy-canadine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 650.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 347.0±31.5 °C
Index of Refraction: 1.664
Molar Refractivity: 99.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.14
ACD/KOC (pH 5.5): 809.56
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.14
ACD/KOC (pH 7.4): 809.56
Polar Surface Area: 84 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 68.2±5.0 dyne/cm
Molar Volume: 269.2±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-011  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  416.8
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.528E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -14.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3466
   Biowin2 (Non-Linear Model)     :   0.1584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7634  (months      )
   Biowin4 (Primary Survey Model) :   3.4461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4454
   Biowin6 (MITI Non-Linear Model):   0.0983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4206
 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):  4.25E-007 Pa (3.19E-009 mm Hg)
  Log Koa (Koawin est  ): 15.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05 
       Octanol/air (Koa) model:  2.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6829 E-12 cm3/molecule-sec
      Half-Life =     0.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.15
      Log Koc:  1.507 

 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 = -0.750 (BCF = 0.1778)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.361E+013  hours   (1.817E+012 days)
    Half-Life from Model Lake : 4.757E+014  hours   (1.982E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.2e-007        10.8         1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.3e+003 hr




                    

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