ChemSpider 2D Image | 4-Piperazinopyridine | C9H13N3

4-Piperazinopyridine

  • Molecular FormulaC9H13N3
  • Average mass163.220 Da
  • Monoisotopic mass163.110947 Da
  • ChemSpider ID63689

More details:

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

1-(4-Pyridinyl)piperazin [German] [ACD/IUPAC Name]
1-(4-Pyridinyl)piperazine [ACD/IUPAC Name]
1-(4-Pyridinyl)pipérazine [French] [ACD/IUPAC Name]
1-(4-pyridyl)piperazine
1-(pyridin-4-yl)piperazine
1008-91-9 [RN]
213-764-7 [EINECS]
4-Piperazinopyridine
Piperazine, 1-(4-pyridinyl)- [ACD/Index Name]
1-(4-pyridyl) piperazine
More...

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

MFCD00040745 [DBID]
76763_FLUKA [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-36/37/39-45 Alfa Aesar L19396
      34 Alfa Aesar L19396
      8 Alfa Aesar L19396
      Danger Alfa Aesar L19396
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar L19396
      H314 Alfa Aesar L19396
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L19396

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

Density: 1.1±0.1 g/cm3
Boiling Point: 314.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 143.9±22.3 °C
Index of Refraction: 1.547
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): -3.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 28 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 151.0±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0013  (Modified Grain method)
    Subcooled liquid VP: 0.00536 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):  3.348e+005
       log Kow used: 0.36 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.339E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -9.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4638
   Biowin2 (Non-Linear Model)     :   0.1130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2533
   Biowin6 (MITI Non-Linear Model):   0.0876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2822
 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):  0.715 Pa (0.00536 mm Hg)
  Log Koa (Koawin est  ): 9.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E-006 
       Octanol/air (Koa) model:  0.000929 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000152 
       Mackay model           :  0.000336 
       Octanol/air (Koa) model:  0.0692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.5460 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  332.7
      Log Koc:  2.522 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.054E+007  hours   (2.106E+006 days)
    Half-Life from Model Lake : 5.514E+008  hours   (2.297E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000203        1.92         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr

Click to predict properties on the Chemicalize site


Advertisement