ChemSpider 2D Image | MFCD01613402 | C20H20N4O3

MFCD01613402

  • Molecular FormulaC20H20N4O3
  • Average mass364.398 Da
  • Monoisotopic mass364.153534 Da
  • ChemSpider ID2409155

More details:

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

2(1H)-Quinolinone, 4-(4-methyl-1-piperazinyl)-3-nitro-1-phenyl- [ACD/Index Name]
4-(4-Methyl-1-piperazinyl)-3-nitro-1-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
4-(4-Méthyl-1-pipérazinyl)-3-nitro-1-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-(4-Methyl-1-piperazinyl)-3-nitro-1-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]
4-(4-Methyl-piperazin-1-yl)-3-nitro-1-phenyl-1H-quinolin-2-one
MFCD01613402
313398-96-8 [RN]
4-(4-methylpiperazin-1-yl)-3-nitro-1-phenyl-1,2-dihydroquinolin-2-one
4-(4-methylpiperazin-1-yl)-3-nitro-1-phenylquinolin-2(1H)-one
4-(4-methylpiperazin-1-yl)-3-nitro-1-phenylquinolin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08139285 [DBID]
CBMicro_034230 [DBID]
ChemDiv1_021071 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 496.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.3±28.7 °C
    Index of Refraction: 1.697
    Molar Refractivity: 101.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): -0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.29
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 3.80
    ACD/KOC (pH 7.4): 62.45
    Polar Surface Area: 73 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 68.9±5.0 dyne/cm
    Molar Volume: 263.9±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):  532.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-011  (Modified Grain method)
    Subcooled liquid VP: 4.15E-009 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):  224.5
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78636 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 :   1.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.916E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -16.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5018
   Biowin2 (Non-Linear Model)     :   0.1070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8521  (months      )
   Biowin4 (Primary Survey Model) :   2.9563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2617
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0818
 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):  5.53E-007 Pa (4.15E-009 mm Hg)
  Log Koa (Koawin est  ): 17.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42 
       Octanol/air (Koa) model:  6.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.8409 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.08E+004
      Log Koc:  4.611 

 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 = 0.169 (BCF = 1.475)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.664E+014  hours   (3.61E+013 days)
    Half-Life from Model Lake : 9.452E+015  hours   (3.938E+014 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       4.29e-009       1.24         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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