ChemSpider 2D Image | 6-Nitro-4-phenyl-3-(4-phenyl-1-piperazinyl)-2(1H)-quinolinone | C25H22N4O3

6-Nitro-4-phenyl-3-(4-phenyl-1-piperazinyl)-2(1H)-quinolinone

  • Molecular FormulaC25H22N4O3
  • Average mass426.467 Da
  • Monoisotopic mass426.169189 Da
  • ChemSpider ID1538627

More details:

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

2(1H)-Quinolinone, 6-nitro-4-phenyl-3-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
6-Nitro-4-phenyl-3-(4-phenyl-1-piperazinyl)-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Nitro-4-phényl-3-(4-phényl-1-pipérazinyl)-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Nitro-4-phenyl-3-(4-phenyl-1-piperazinyl)-2(1H)-quinolinone [ACD/IUPAC Name]
669754-17-0 [RN]
6-nitro-4-phenyl-3-(4-phenylpiperazin-1-yl)-1H-quinolin-2-one
6-Nitro-4-phenyl-3-(4-phenyl-piperazin-1-yl)-1H-quinolin-2-one
6-nitro-4-phenyl-3-(4-phenylpiperazin-1-yl)quinolin-2(1H)-one

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 669.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±3.0 kJ/mol
    Flash Point: 358.4±31.5 °C
    Index of Refraction: 1.676
    Molar Refractivity: 120.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 128.78
    ACD/KOC (pH 5.5): 636.58
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 870.07
    ACD/KOC (pH 7.4): 4300.86
    Polar Surface Area: 81 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 320.5±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-014  (Modified Grain method)
    Subcooled liquid VP: 7.66E-012 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):  0.2093
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1685 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 :   1.65E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.432E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -16.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2953
   Biowin2 (Non-Linear Model)     :   0.0238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5673  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7633  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6015
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3798
 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):  1.02E-009 Pa (7.66E-012 mm Hg)
  Log Koa (Koawin est  ): 20.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94E+003 
       Octanol/air (Koa) model:  6.18E+007 
   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 = 285.2364 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.999 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  1.216E+006
      Log Koc:  6.085 

 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 = 2.555 (BCF = 359.1)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.328E+014  hours   (3.053E+013 days)
    Half-Life from Model Lake : 7.994E+015  hours   (3.331E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       6.16e-007       0.493        1000       
   Water     3.83            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.99            3.89e+004    0          
     Persistence Time: 8.31e+003 hr

    Click to predict properties on the Chemicalize site


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