ChemSpider 2D Image | 5-Ethyl-N-{(2S)-1-[(3-hydroxypropyl)amino]-3-methyl-1-oxo-2-butanyl}-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxamide | C21H27N3O6

5-Ethyl-N-{(2S)-1-[(3-hydroxypropyl)amino]-3-methyl-1-oxo-2-butanyl}-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

  • Molecular FormulaC21H27N3O6
  • Average mass417.456 Da
  • Monoisotopic mass417.189972 Da
  • ChemSpider ID6374783

  • defined stereocentres - 1 of 1 defined stereocentres

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-[(1S)-1-[[(3-hydroxypropyl)amino]carbonyl]-2-methylpropyl]-8-oxo- [ACD/Index Name]
5-Ethyl-N-{(2S)-1-[(3-hydroxypropyl)amino]-3-methyl-1-oxo-2-butanyl}-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]chinolin-7-carboxamid [German] [ACD/IUPAC Name]
5-Éthyl-N-{(2S)-1-[(3-hydroxypropyl)amino]-3-méthyl-1-oxo-2-butanyl}-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoléine-7-carboxamide [French] [ACD/IUPAC Name]
5-Ethyl-N-{(2S)-1-[(3-hydroxypropyl)amino]-3-methyl-1-oxo-2-butanyl}-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxamide [ACD/IUPAC Name]
1212274-20-8 [RN]
5-ethyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
5-ethyl-N-{(2S)-1-[(3-hydroxypropyl)amino]-3-methyl-1-oxobutan-2-yl}-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
AC1OZ08B
AKOS005544345
CHEMBL1724840
More...

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

ZINC06759542 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 731.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 112.1±3.0 kJ/mol
    Flash Point: 396.2±32.9 °C
    Index of Refraction: 1.579
    Molar Refractivity: 107.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.46
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.54
    ACD/KOC (pH 5.5): 47.44
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.54
    ACD/KOC (pH 7.4): 47.36
    Polar Surface Area: 117 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 323.7±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-019  (Modified Grain method)
    Subcooled liquid VP: 8.38E-016 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):  55.56
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.849E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -20.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1932
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9347  (months      )
   Biowin4 (Primary Survey Model) :   3.6298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4478
   Biowin6 (MITI Non-Linear Model):   0.1162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1285
 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):  1.12E-013 Pa (8.38E-016 mm Hg)
  Log Koa (Koawin est  ): 22.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+007 
       Octanol/air (Koa) model:  1.66E+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 = 161.9298 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.793 Hrs
   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    :  20.56
      Log Koc:  1.313 

 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 = -0.718 (BCF = 0.1915)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.069E+019  hours   (1.695E+018 days)
    Half-Life from Model Lake : 4.439E+020  hours   (1.85E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       5.07e-007       1.57         1000       
   Water     25.1            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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