ChemSpider 2D Image | 4-{[3-(4-Morpholinyl)propyl]amino}-3-nitro-1-phenyl-2(1H)-quinolinone | C22H24N4O4

4-{[3-(4-Morpholinyl)propyl]amino}-3-nitro-1-phenyl-2(1H)-quinolinone

  • Molecular FormulaC22H24N4O4
  • Average mass408.450 Da
  • Monoisotopic mass408.179749 Da
  • ChemSpider ID12026850

More details:

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

2(1H)-Quinolinone, 4-[[3-(4-morpholinyl)propyl]amino]-3-nitro-1-phenyl- [ACD/Index Name]
4-{[3-(4-Morpholinyl)propyl]amino}-3-nitro-1-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
4-{[3-(4-Morpholinyl)propyl]amino}-3-nitro-1-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-{[3-(4-Morpholinyl)propyl]amino}-3-nitro-1-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]
3-nitro-4-{[3-(4-morpholinyl)propyl]amino}-1-phenyl-2(1H)-quinolinone
4-((3-morpholinopropyl)amino)-3-nitro-1-phenylquinolin-2(1H)-one
4-(3-morpholin-4-ylpropylamino)-3-nitro-1-phenylquinolin-2-one
4-{[3-(morpholin-4-yl)propyl]amino}-3-nitro-1-phenyl-1,2-dihydroquinolin-2-one
4-{[3-(morpholin-4-yl)propyl]amino}-3-nitro-1-phenylquinolin-2(1H)-one
683797-60-6 [RN]
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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: 568.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.8±30.1 °C
    Index of Refraction: 1.663
    Molar Refractivity: 112.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.13
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 17.26
    ACD/KOC (pH 7.4): 222.48
    Polar Surface Area: 91 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 65.4±5.0 dyne/cm
    Molar Volume: 303.4±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-013  (Modified Grain method)
    Subcooled liquid VP: 2.7E-010 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):  119
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2629e+005 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 :   1.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.453E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -18.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4925
   Biowin2 (Non-Linear Model)     :   0.0550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0253  (months      )
   Biowin4 (Primary Survey Model) :   3.2143  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1254
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9294
 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):  3.6E-008 Pa (2.7E-010 mm Hg)
  Log Koa (Koawin est  ): 19.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83.3 
       Octanol/air (Koa) model:  6.7E+006 
   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 = 255.4401 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.255E+004
      Log Koc:  4.099 

 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 = 0.173 (BCF = 1.489)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.779E+016  hours   (4.075E+015 days)
    Half-Life from Model Lake : 1.067E+018  hours   (4.445E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       6.9e-010        0.997        1000       
   Water     41.5            1.44e+003    1000       
   Soil      58.4            2.88e+003    1000       
   Sediment  0.0916          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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