ChemSpider 2D Image | 5-Ethyl-N-[(2S)-1-{[(1-ethyl-2-pyrrolidinyl)methyl]amino}-3-methyl-1-oxo-2-pentanyl]-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxamide | C26H36N4O5

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

  • Molecular FormulaC26H36N4O5
  • Average mass484.588 Da
  • Monoisotopic mass484.268585 Da
  • ChemSpider ID17472974

  • defined stereocentres - 1 of 3 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-N-[(1S)-1-[[[(1-ethyl-2-pyrrolidinyl)methyl]amino]carbonyl]-2-methylbutyl]-5,8-dihydro-8-oxo- [ACD/Index Name]
5-Ethyl-N-[(2S)-1-{[(1-ethyl-2-pyrrolidinyl)methyl]amino}-3-methyl-1-oxo-2-pentanyl]-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]chinolin-7-carboxamid [German] [ACD/IUPAC Name]
5-Éthyl-N-[(2S)-1-{[(1-éthyl-2-pyrrolidinyl)méthyl]amino}-3-méthyl-1-oxo-2-pentanyl]-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoléine-7-carboxamide [French] [ACD/IUPAC Name]
5-Ethyl-N-[(2S)-1-{[(1-ethyl-2-pyrrolidinyl)methyl]amino}-3-methyl-1-oxo-2-pentanyl]-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxamide [ACD/IUPAC Name]
5-ethyl-N-[(2S)-1-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
956952-00-4 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 717.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.8±3.0 kJ/mol
    Flash Point: 387.7±32.9 °C
    Index of Refraction: 1.562
    Molar Refractivity: 130.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): -1.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.54
    Polar Surface Area: 100 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 403.0±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-016  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  14.2
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26386 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 :   3.24E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.323E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -19.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3175
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4187  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1226
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1715
 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):  4.67E-011 Pa (3.5E-013 mm Hg)
  Log Koa (Koawin est  ): 21.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E+004 
       Octanol/air (Koa) model:  2.33E+009 
   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 = 152.2350 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 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    :  1225
      Log Koc:  3.088 

 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 = 0.078 (BCF = 1.198)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.982E+018  hours   (1.659E+017 days)
    Half-Life from Model Lake : 4.344E+019  hours   (1.81E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       7.76e-009       1.67         1000       
   Water     20.7            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  0.0956          3.89e+004    0          
     Persistence Time: 3.29e+003 hr

    Click to predict properties on the Chemicalize site


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