ChemSpider 2D Image | 6-(4-Morpholinyl)-3H-dibenzo[de,h]cinnoline-3,7(2H)-dione | C19H15N3O3

6-(4-Morpholinyl)-3H-dibenzo[de,h]cinnoline-3,7(2H)-dione

  • Molecular FormulaC19H15N3O3
  • Average mass333.341 Da
  • Monoisotopic mass333.111328 Da
  • ChemSpider ID826291

More details:

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

3H-Dibenzo[de,h]cinnoline-3,7(2H)-dione, 6-(4-morpholinyl)- [ACD/Index Name]
6-(4-Morpholinyl)-3H-dibenzo[de,h]cinnolin-3,7(2H)-dion [German] [ACD/IUPAC Name]
6-(4-Morpholinyl)-3H-dibenzo[de,h]cinnoline-3,7(2H)-dione [ACD/IUPAC Name]
6-(4-Morpholinyl)-3H-dibenzo[de,h]cinnoline-3,7(2H)-dione [French] [ACD/IUPAC Name]
7H-dibenzo[de,h]cinnolin-7-one, 3-hydroxy-6-(4-morpholinyl)-
3-hydroxy-6-(morpholin-4-yl)-7H-dibenzo[de,h]cinnolin-7-one
3-Hydroxy-6-morpholin-4-yl-dibenzo[de,h]cinnolin-7-one
3-hydroxy-6-morpholino-7H-dibenzo[de,h]cinnolin-7-one
6-(Morpholin-4-yl)-3H-dibenzo[de,h]cinnoline-3,7(2H)-dione
672893-50-4 [RN]

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

ChemDiv3_004625 [DBID]
ZINC00553030 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.774
    Molar Refractivity: 90.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.77
    ACD/KOC (pH 5.5): 215.51
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.77
    ACD/KOC (pH 7.4): 215.51
    Polar Surface Area: 71 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 65.7±7.0 dyne/cm
    Molar Volume: 217.1±7.0 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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-013  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  694.8
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10340 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.627E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -16.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0431
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1766  (months      )
   Biowin4 (Primary Survey Model) :   3.0468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1210
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8967
 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):  2.81E-008 Pa (2.11E-010 mm Hg)
  Log Koa (Koawin est  ): 17.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  7.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.4997 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 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    :  1683
      Log Koc:  3.226 

 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 = -0.593 (BCF = 0.2552)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.475E+014  hours   (3.115E+013 days)
    Half-Life from Model Lake : 8.155E+015  hours   (3.398E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.02e-007       1.13         1000       
   Water     39.9            1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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