ChemSpider 2D Image | 1-Ethyl-4-(4-methyl-1-piperazinyl)-3-nitro-2(1H)-quinolinone | C16H20N4O3

1-Ethyl-4-(4-methyl-1-piperazinyl)-3-nitro-2(1H)-quinolinone

  • Molecular FormulaC16H20N4O3
  • Average mass316.355 Da
  • Monoisotopic mass316.153534 Da
  • ChemSpider ID2193019

More details:

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

1-Ethyl-4-(4-methyl-1-piperazinyl)-3-nitro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
1-Éthyl-4-(4-méthyl-1-pipérazinyl)-3-nitro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
1-Ethyl-4-(4-methyl-1-piperazinyl)-3-nitro-2(1H)-quinolinone [ACD/IUPAC Name]
1-Ethyl-4-(4-methyl-piperazin-1-yl)-3-nitro-1H-quinolin-2-one
1-ethyl-4-(4-methylpiperazin-1-yl)-3-nitroquinolin-2(1H)-one
2(1H)-Quinolinone, 1-ethyl-4-(4-methyl-1-piperazinyl)-3-nitro- [ACD/Index Name]
1-ethyl-4-(4-methylpiperazin-1-yl)-3-nitro-1,2-dihydroquinolin-2-one
1-ethyl-4-(4-methylpiperazin-1-yl)-3-nitroquinolin-2-one
433325-06-5 [RN]

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

BAS 03790005 [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: 408.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.1±28.7 °C
    Index of Refraction: 1.647
    Molar Refractivity: 86.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): -1.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.54
    Polar Surface Area: 73 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 62.2±5.0 dyne/cm
    Molar Volume: 237.4±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-007 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):  1070
       log Kow used: 0.67 (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 :   6.81E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.170E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -15.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3966
   Biowin2 (Non-Linear Model)     :   0.0378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9362  (months      )
   Biowin4 (Primary Survey Model) :   3.0207  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1101
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8764
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 16.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  4.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.4211 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.653 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): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2540
      Log Koc:  3.405 

 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: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+014  hours   (6.372E+012 days)
    Half-Life from Model Lake : 1.668E+015  hours   (6.951E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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        1.29         1000       
   Water     46.3            1.44e+003    1000       
   Soil      53.6            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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