ChemSpider 2D Image | TCMDC-125349 | C26H25N5O

TCMDC-125349

  • Molecular FormulaC26H25N5O
  • Average mass423.510 Da
  • Monoisotopic mass423.205902 Da
  • ChemSpider ID5909720

More details:

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

2-Naphthalenecarboxamide, N-[3-[6-(4-methyl-1-piperazinyl)-3-pyridazinyl]phenyl]- [ACD/Index Name]
N-{3-[6-(4-Méthyl-1-pipérazinyl)-3-pyridazinyl]phényl}-2-naphtamide [French] [ACD/IUPAC Name]
N-{3-[6-(4-Methyl-1-piperazinyl)-3-pyridazinyl]phenyl}-2-naphthamid [German] [ACD/IUPAC Name]
N-{3-[6-(4-Methyl-1-piperazinyl)-3-pyridazinyl]phenyl}-2-naphthamide [ACD/IUPAC Name]
N-{3-[6-(4-Methylpiperazin-1-yl)pyridazin-3-yl]phenyl}-2-naphthamide
TCMDC-125349
899759-16-1 [RN]
MLKL-IN-2
N-(3-(6-(4-methylpiperazin-1-yl)pyridazin-3-yl)phenyl)-2-naphthamide
N-{3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl}naphthalene-2-carboxamide
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.383161931 GlaxoSmithKline Malaria Set

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

Density: 1.3±0.1 g/cm3
Boiling Point: 619.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.2±31.5 °C
Index of Refraction: 1.683
Molar Refractivity: 127.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 18.67
ACD/KOC (pH 5.5): 104.55
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 455.48
ACD/KOC (pH 7.4): 2550.68
Polar Surface Area: 61 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 337.5±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-016  (Modified Grain method)
    Subcooled liquid VP: 3E-013 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):  0.5593
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.431E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -18.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3455
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6994  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4047
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6817
 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):  4E-011 Pa (3E-013 mm Hg)
  Log Koa (Koawin est  ): 22.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E+004 
       Octanol/air (Koa) model:  4.33E+009 
   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 = 163.6118 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.417E+005
      Log Koc:  5.383 

 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 = 2.539 (BCF = 345.7)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.355E+016  hours   (2.231E+015 days)
    Half-Life from Model Lake : 5.842E+017  hours   (2.434E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       2.51e-007       1.57         1000       
   Water     3.85            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.85            3.89e+004    0          
     Persistence Time: 8.29e+003 hr

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