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ChemSpider 2D Image | 7-(1-Piperazinyl)-1,8-naphthyridin-2-amine | C12H15N5

7-(1-Piperazinyl)-1,8-naphthyridin-2-amine

  • Molecular FormulaC12H15N5
  • Average mass229.281 Da
  • Monoisotopic mass229.132751 Da
  • ChemSpider ID346004

More details:

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

1,8-Naphthyridin-2-amine, 7-(1-piperazinyl)- [ACD/Index Name]
106851-75-6 [RN]
7-(1-Piperazinyl)-1,8-naphthyridin-2-amin [German] [ACD/IUPAC Name]
7-(1-Piperazinyl)-1,8-naphthyridin-2-amine [ACD/IUPAC Name]
7-(1-Pipérazinyl)-1,8-naphtyridin-2-amine [French] [ACD/IUPAC Name]
7-(Piperazin-1-yl)-1,8-naphthyridin-2-amine
7-(1-Piperazinyl)[1,8]naphthyridin-2-amine
7-(1-Piperazinyl)[1,8]naphthyridin-2-ylamine

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

AIDS150487 [DBID]
AIDS-150487 [DBID]
NCI60_031602 [DBID]
NSC687682 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 474.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.8±27.3 °C
Index of Refraction: 1.678
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -2.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.88
Polar Surface Area: 67 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 180.6±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-007  (Modified Grain method)
    Subcooled liquid VP: 4.84E-006 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):  4.089e+004
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -16.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3532
   Biowin2 (Non-Linear Model)     :   0.0367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3272  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1638  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0674
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2011
 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):  0.000645 Pa (4.84E-006 mm Hg)
  Log Koa (Koawin est  ): 17.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00465 
       Octanol/air (Koa) model:  9.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.7361 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.189 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.581E+004
      Log Koc:  4.554 

 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 = 0.097 (BCF = 1.249)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.325E+015  hours   (5.522E+013 days)
    Half-Life from Model Lake : 1.446E+016  hours   (6.024E+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       1.05e-011       0.84         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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