ChemSpider 2D Image | 5-Ethyl-N-(2-{[3-(4-morpholinyl)propyl]amino}-2-oxoethyl)-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxamide | C22H28N4O6

5-Ethyl-N-(2-{[3-(4-morpholinyl)propyl]amino}-2-oxoethyl)-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

  • Molecular FormulaC22H28N4O6
  • Average mass444.481 Da
  • Monoisotopic mass444.200897 Da
  • ChemSpider ID21360943

More details:

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

1,3-Dioxolo[4,5-g]quinoline-7-carboxamide, 5-ethyl-5,8-dihydro-N-[2-[[3-(4-morpholinyl)propyl]amino]-2-oxoethyl]-8-oxo- [ACD/Index Name]
5-Ethyl-N-(2-{[3-(4-morpholinyl)propyl]amino}-2-oxoethyl)-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]chinolin-7-carboxamid [German] [ACD/IUPAC Name]
5-Éthyl-N-(2-{[3-(4-morpholinyl)propyl]amino}-2-oxoéthyl)-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoléine-7-carboxamide [French] [ACD/IUPAC Name]
5-Ethyl-N-(2-{[3-(4-morpholinyl)propyl]amino}-2-oxoethyl)-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxamide [ACD/IUPAC Name]
5-ethyl-N-(2-{[3-(morpholin-4-yl)propyl]amino}-2-oxoethyl)-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
5-ethyl-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
903192-78-9 [RN]
AGN-PC-01KFXL
AKOS005539578
CHEMBL1721431
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 754.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 110.0±3.0 kJ/mol
    Flash Point: 410.2±32.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 113.8±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: -0.52
    ACD/LogD (pH 5.5): -1.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.23
    Polar Surface Area: 109 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 340.5±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-016  (Modified Grain method)
    Subcooled liquid VP: 3.19E-013 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):  292
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2783e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.268E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -22.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4690
   Biowin2 (Non-Linear Model)     :   0.1478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4515  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1636  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3518
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5566
 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-011 Pa (3.19E-013 mm Hg)
  Log Koa (Koawin est  ): 23.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E+004 
       Octanol/air (Koa) model:  3.8E+010 
   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 = 296.9059 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.938 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  67.82
      Log Koc:  1.831 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.055E+021  hours   (4.396E+019 days)
    Half-Life from Model Lake : 1.151E+022  hours   (4.796E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.16e-011       0.86         1000       
   Water     48.7            4.32e+003    1000       
   Soil      51.2            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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