ChemSpider 2D Image | 2-(4-methylpiperazin-1-yl)benzo[c][1,5]naphthyridin-6-ol | C17H18N4O

2-(4-methylpiperazin-1-yl)benzo[c][1,5]naphthyridin-6-ol

  • Molecular FormulaC17H18N4O
  • Average mass294.351 Da
  • Monoisotopic mass294.148071 Da
  • ChemSpider ID7971915

More details:

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

2-(4-Methyl-1-piperazinyl)benzo[c][1,5]naphthyridin-6(5H)-on [German] [ACD/IUPAC Name]
2-(4-Methyl-1-piperazinyl)benzo[c][1,5]naphthyridin-6(5H)-one [ACD/IUPAC Name]
2-(4-Méthyl-1-pipérazinyl)benzo[c][1,5]naphtyridin-6(5H)-one [French] [ACD/IUPAC Name]
2-(4-methylpiperazin-1-yl)-5H-benzo(c)(1,5)naphthyridin-6-one
2-(4-methyl-piperazin-1-yl)-5H-benzo(c)(1,5)naphthyridin-6-one
2-(4-Methylpiperazin-1-Yl)benzo[c][1,5]naphthyridin-6(5h)-One
2-(4-methylpiperazin-1-yl)benzo[c][1,5]naphthyridin-6-ol
Benzo[c]-1,5-naphthyridin-6(5H)-one, 2-(4-methyl-1-piperazinyl)- [ACD/Index Name]
benzo[c]-1,5-naphthyridin-6-ol, 2-(4-methyl-1-piperazinyl)-
2-(4-METHYLPIPERAZIN-1-YL)-5H,6H-BENZO[C]1,5-NAPHTHYRIDIN-6-ONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 435.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.4±28.7 °C
Index of Refraction: 1.632
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.32
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 13.19
ACD/KOC (pH 7.4): 191.75
Polar Surface Area: 48 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 235.1±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-010  (Modified Grain method)
    Subcooled liquid VP: 2.19E-008 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):  123.7
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.575E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -15.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2525
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7707  (months      )
   Biowin4 (Primary Survey Model) :   3.0337  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1115
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3726
 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):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 17.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  2.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.3620 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5316
      Log Koc:  3.726 

 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 = 0.129 (BCF = 1.346)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.909E+014  hours   (1.629E+013 days)
    Half-Life from Model Lake : 4.264E+015  hours   (1.777E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.56e-009       1.86         1000       
   Water     42.2            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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