ChemSpider 2D Image | 1,4-Di(2-pyridyl)piperazine | C14H16N4

1,4-Di(2-pyridyl)piperazine

  • Molecular FormulaC14H16N4
  • Average mass240.304 Da
  • Monoisotopic mass240.137497 Da
  • ChemSpider ID202077

More details:

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

1,4-Bis(pyridin-2-yl)piperazine
1,4-Di(2-pyridinyl)piperazin [German] [ACD/IUPAC Name]
1,4-Di(2-pyridinyl)piperazine [ACD/IUPAC Name]
1,4-Di(2-pyridinyl)pipérazine [French] [ACD/IUPAC Name]
1,4-Di(2-pyridyl)piperazine
1,4-di(pyridin-2-yl)piperazine
64728-49-0 [RN]
Piperazine, 1,4-di-2-pyridinyl- [ACD/Index Name]
[64728-49-0] [RN]
1,4-Bis(pyridine-2-yl)piperazine
More...

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

AIDS124266 [DBID]
AIDS-124266 [DBID]
CBDivE_007954 [DBID]
ChemDiv3_000030 [DBID]
EU-0000634 [DBID]
NSC19483 [DBID]
NSC28698 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 435.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.9±27.3 °C
Index of Refraction: 1.611
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.24
Polar Surface Area: 32 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 203.4±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-006  (Modified Grain method)
    Subcooled liquid VP: 6.27E-005 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):  109.8
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16568 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -11.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0865
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7302  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8875  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0948
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2750
 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):  0.00836 Pa (6.27E-005 mm Hg)
  Log Koa (Koawin est  ): 14.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000359 
       Octanol/air (Koa) model:  37.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0279 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.3560 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.257E+004
      Log Koc:  4.099 

 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 = 1.452 (BCF = 28.3)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.085E+009  hours   (3.785E+008 days)
    Half-Life from Model Lake : 9.911E+010  hours   (4.13E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       2.39e-007       2.61         1000       
   Water     8.54            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  0.144           3.89e+004    0          
     Persistence Time: 5.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement