ChemSpider 2D Image | 5-Nitro-7-[(4-phenyl-1-piperazinyl)methyl]-8-quinolinol | C20H20N4O3

5-Nitro-7-[(4-phenyl-1-piperazinyl)methyl]-8-quinolinol

  • Molecular FormulaC20H20N4O3
  • Average mass364.398 Da
  • Monoisotopic mass364.153534 Da
  • ChemSpider ID1050911

More details:

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

5-Nitro-7-[(4-phenyl-1-piperazinyl)methyl]-8-chinolinol [German] [ACD/IUPAC Name]
5-Nitro-7-[(4-phényl-1-pipérazinyl)méthyl]-8-quinoléinol [French] [ACD/IUPAC Name]
5-Nitro-7-[(4-phenyl-1-piperazinyl)methyl]-8-quinolinol [ACD/IUPAC Name]
5-nitro-7-[(4-phenylpiperazin-1-yl)methyl]quinolin-8-ol
8-Quinolinol, 5-nitro-7-[(4-phenyl-1-piperazinyl)methyl]- [ACD/Index Name]
5-nitro-7-((4-phenylpiperazin-1-yl)methyl)quinolin-8-ol
5-nitro-7-[(4-phenylpiperazino)methyl]quinolin-8-ol
5-nitro-7-[(4-phenylpiperazinyl)methyl]quinolin-8-ol
76289-27-5 [RN]
MFCD01797300

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

ZINC04844856 [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: 588.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 309.8±30.1 °C
    Index of Refraction: 1.697
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 1.20
    ACD/KOC (pH 5.5): 10.16
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.44
    Polar Surface Area: 85 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 68.8±3.0 dyne/cm
    Molar Volume: 268.7±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-012  (Modified Grain method)
    Subcooled liquid VP: 4.92E-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):  190.5
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.548 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.382E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -17.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1024
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7931  (months      )
   Biowin4 (Primary Survey Model) :   2.6822  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5678
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5750
 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):  6.56E-008 Pa (4.92E-010 mm Hg)
  Log Koa (Koawin est  ): 20.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.7 
       Octanol/air (Koa) model:  1.94E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.3521 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.381 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.764E+005
      Log Koc:  5.576 

 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 = 2.017 (BCF = 103.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+016  hours   (4.435E+014 days)
    Half-Life from Model Lake : 1.161E+017  hours   (4.838E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       1.37e-009       0.946        1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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