ChemSpider 2D Image | 17-(2-morpholin-4-yl-2-oxoethyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione | C24H22N2O4

17-(2-morpholin-4-yl-2-oxoethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

  • Molecular FormulaC24H22N2O4
  • Average mass402.443 Da
  • Monoisotopic mass402.157959 Da
  • ChemSpider ID2209802

More details:

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

17-(2-morpholin-4-yl-2-oxoethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
17-[2-(4-Morpholinyl)-2-oxoethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16,18-dion [German] [ACD/IUPAC Name]
17-[2-(4-Morpholinyl)-2-oxoethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione [ACD/IUPAC Name]
17-[2-(4-Morpholinyl)-2-oxoéthyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadéca-2,4,6,9,11,13-hexaène-16,18-dione [French] [ACD/IUPAC Name]
17-[2-(Morpholin-4-yl)-2-oxoethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
!
1-[2-(4-morpholinyl)-2-oxoethyl]-9,10-dihydro-9,10-[3,4]pyrrolidinoanthracene-12,14-dione
17-(2-Morpholin-4-yl-2-oxoethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
17-(2-MORPHOLINO-2-OXOETHYL)-17-AZAPENTACYCLO[6.6.5.0(2,7).0(9,14).0(15,19)]NONADECA-2,4,6,9(14),10,12-HEXAENE-16,18-DIONE
17-(2-morpholino-2-oxoethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12-hexaene-16,18-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12349113 [DBID]
MLS000087941 [DBID]
SMR000072131 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 682.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 366.3±31.5 °C
    Index of Refraction: 1.645
    Molar Refractivity: 107.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.22
    ACD/KOC (pH 5.5): 781.33
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.22
    ACD/KOC (pH 7.4): 781.33
    Polar Surface Area: 67 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 296.7±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-014  (Modified Grain method)
    Subcooled liquid VP: 9.78E-012 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):  435.9
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.089E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -15.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5281
   Biowin2 (Non-Linear Model)     :   0.0920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0972  (months      )
   Biowin4 (Primary Survey Model) :   3.3257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1576
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2904
 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):  1.3E-009 Pa (9.78E-012 mm Hg)
  Log Koa (Koawin est  ): 16.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+003 
       Octanol/air (Koa) model:  6.52E+003 
   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 = 108.8928 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.451E+005
      Log Koc:  5.162 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+014  hours   (5.697E+012 days)
    Half-Life from Model Lake : 1.492E+015  hours   (6.215E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.62e-005       2.36         1000       
   Water     43.6            1.44e+003    1000       
   Soil      56.3            2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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