ChemSpider 2D Image | 5-Ethyl-N-{2-[(2-hydroxyethyl)amino]-2-oxoethyl}-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxamide | C17H19N3O6

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

  • Molecular FormulaC17H19N3O6
  • Average mass361.349 Da
  • Monoisotopic mass361.127380 Da
  • ChemSpider ID6374188

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-[(2-hydroxyethyl)amino]-2-oxoethyl]-8-oxo- [ACD/Index Name]
5-Ethyl-N-{2-[(2-hydroxyethyl)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-[(2-hydroxyéthyl)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-[(2-hydroxyethyl)amino]-2-oxoethyl}-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxamide [ACD/IUPAC Name]
5-ethyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
903188-01-2 [RN]
C17H19N3O6

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

ZINC06759073 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 737.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.9±3.0 kJ/mol
Flash Point: 399.6±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.07
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.31
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.27
Polar Surface Area: 117 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 256.9±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-017  (Modified Grain method)
    Subcooled liquid VP: 9.13E-015 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):  215.1
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   9.46E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.338E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -21.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2199
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0586  (months      )
   Biowin4 (Primary Survey Model) :   3.7107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7153
   Biowin6 (MITI Non-Linear Model):   0.4382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6376
 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):  1.22E-012 Pa (9.13E-015 mm Hg)
  Log Koa (Koawin est  ): 21.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+006 
       Octanol/air (Koa) model:  7.82E+008 
   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 = 148.1507 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 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    :  10
      Log Koc:  1.000 

 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: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+020  hours   (4.902E+018 days)
    Half-Life from Model Lake : 1.283E+021  hours   (5.348E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.08e-008       1.71         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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