ChemSpider 2D Image | TCMDC-123917 | C26H26N4

TCMDC-123917

  • Molecular FormulaC26H26N4
  • Average mass394.511 Da
  • Monoisotopic mass394.215759 Da
  • ChemSpider ID2514168

More details:

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

4-Quinolinamine, N-[4-(4-methyl-1-piperazinyl)phenyl]-6-phenyl- [ACD/Index Name]
N-[4-(4-Methyl-1-piperazinyl)phenyl]-6-phenyl-4-chinolinamin [German] [ACD/IUPAC Name]
N-[4-(4-Méthyl-1-pipérazinyl)phényl]-6-phényl-4-quinoléinamine [French] [ACD/IUPAC Name]
N-[4-(4-Methyl-1-piperazinyl)phenyl]-6-phenyl-4-quinolinamine [ACD/IUPAC Name]
N-[4-(4-Methylpiperazin-1-yl)phenyl]-6-phenylquinolin-4-amine
TCMDC-123917
[4-(4-methylpiperazinyl)phenyl](6-phenyl(4-quinolyl))amine
144653-43-0 [RN]
CHEMBL549224
N-(4-(4-Methylpiperazin-1-yl)phenyl)-6-phenylquinolin-4-amine
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.09290294 GlaxoSmithKline Malaria Set

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.5±30.1 °C
Index of Refraction: 1.676
Molar Refractivity: 124.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 5.54
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 697.89
ACD/KOC (pH 7.4): 2578.19
Polar Surface Area: 31 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 331.4±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-012  (Modified Grain method)
    Subcooled liquid VP: 7.78E-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):  1.931
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.651E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -14.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0435
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7048  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5990  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5946
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2689
 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):  1.04E-007 Pa (7.78E-010 mm Hg)
  Log Koa (Koawin est  ): 19.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.9 
       Octanol/air (Koa) model:  1.18E+007 
   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 = 453.4038 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.985 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.183E+007
      Log Koc:  7.073 

 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 = 3.125 (BCF = 1333)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.443E+013  hours   (1.018E+012 days)
    Half-Life from Model Lake : 2.665E+014  hours   (1.111E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       1.27e-007       0.566        1000       
   Water     2.95            4.32e+003    1000       
   Soil      83.6            8.64e+003    1000       
   Sediment  13.4            3.89e+004    0          
     Persistence Time: 9.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement