ChemSpider 2D Image | 2,9,10-Trimethoxy-5,6-dihydro-3H-isoquinolino[3,2-a]isoquinolin-3-one | C20H19NO4

2,9,10-Trimethoxy-5,6-dihydro-3H-isoquinolino[3,2-a]isoquinolin-3-one

  • Molecular FormulaC20H19NO4
  • Average mass337.369 Da
  • Monoisotopic mass337.131409 Da
  • ChemSpider ID8241187

More details:






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

2,9,10-Trimethoxy-5,6-dihydro-3H-isochinolino[3,2-a]isochinolin-3-on [German] [ACD/IUPAC Name]
2,9,10-Triméthoxy-5,6-dihydro-3H-isoquinoléino[3,2-a]isoquinoléin-3-one [French] [ACD/IUPAC Name]
2,9,10-Trimethoxy-5,6-dihydro-3H-isoquinolino[3,2-a]isoquinolin-3-one [ACD/IUPAC Name]
3H-Dibenzo[a,g]quinolizin-3-one, 5,6-dihydro-2,9,10-trimethoxy- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 720.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 389.2±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 93.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.87
ACD/KOC (pH 5.5): 54.56
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.87
ACD/KOC (pH 7.4): 54.56
Polar Surface Area: 48 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 256.1±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-008  (Modified Grain method)
    Subcooled liquid VP: 5.73E-007 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):  159.6
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.143E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -8.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6536
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1503  (months      )
   Biowin4 (Primary Survey Model) :   3.0215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1764
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3223
 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):  7.64E-005 Pa (5.73E-007 mm Hg)
  Log Koa (Koawin est  ): 10.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  0.0171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.586 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  0.578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 407.3795 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.904 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    54.597504 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     30.226 Min
   Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.61
      Log Koc:  1.457 

 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 = 0.801 (BCF = 6.326)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.436E+007  hours   (1.432E+006 days)
    Half-Life from Model Lake : 3.748E+008  hours   (1.562E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.000646        0.28         1000       
   Water     24.6            1.44e+003    1000       
   Soil      75.3            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.78e+003 hr




                    

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