ChemSpider 2D Image | 1-Ethyl-4-(2-morpholin-4-yl-ethylamino)-3-nitro-1H-quinolin-2-one | C17H22N4O4

1-Ethyl-4-(2-morpholin-4-yl-ethylamino)-3-nitro-1H-quinolin-2-one

  • Molecular FormulaC17H22N4O4
  • Average mass346.381 Da
  • Monoisotopic mass346.164093 Da
  • ChemSpider ID2192860

More details:

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

1-Ethyl-4-(2-morpholin-4-yl-ethylamino)-3-nitro-1H-quinolin-2-one
1-Ethyl-4-{[2-(4-morpholinyl)ethyl]amino}-3-nitro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
1-Éthyl-4-{[2-(4-morpholinyl)éthyl]amino}-3-nitro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
1-Ethyl-4-{[2-(4-morpholinyl)ethyl]amino}-3-nitro-2(1H)-quinolinone [ACD/IUPAC Name]
1-ethyl-4-{[2-(morpholin-4-yl)ethyl]amino}-3-nitroquinolin-2(1H)-one
2(1H)-Quinolinone, 1-ethyl-4-[[2-(4-morpholinyl)ethyl]amino]-3-nitro- [ACD/Index Name]
1-ethyl-4-((2-morpholinoethyl)amino)-3-nitroquinolin-2(1H)-one
1-ethyl-4-(2-morpholin-4-ylethylamino)-3-nitroquinolin-2-one
1-ethyl-4-[(2-morpholin-4-ylethyl)amino]-3-nitrohydroquinolin-2-one
1-ethyl-4-{[2-(morpholin-4-yl)ethyl]amino}-3-nitro-1,2-dihydroquinolin-2-one
More...

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

BAS 03790014 [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: 471.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.2±28.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 92.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.43
    ACD/LogD (pH 5.5): -0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.63
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.20
    ACD/KOC (pH 7.4): 36.22
    Polar Surface Area: 91 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 61.1±5.0 dyne/cm
    Molar Volume: 260.8±5.0 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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-010  (Modified Grain method)
    Subcooled liquid VP: 1.96E-008 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):  90.16
       log Kow used: 0.19 (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:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.302E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -17.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3940
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1405  (months      )
   Biowin4 (Primary Survey Model) :   3.2990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0186
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7500
 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):  2.61E-006 Pa (1.96E-008 mm Hg)
  Log Koa (Koawin est  ): 17.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  1.93E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.6072 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.210000 E-17 cm3/molecule-sec
      Half-Life =     5.457 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  464.1
      Log Koc:  2.667 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.261E+016  hours   (9.42E+014 days)
    Half-Life from Model Lake : 2.466E+017  hours   (1.028E+016 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       3.6e-011        1.04         1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement