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Search term: MF = 'C_{16}H_{16}N_{4}O_{2}'
ChemSpider 2D Image | 1,4-Piperazinediylbis(2-pyridinylmethanone) | C16H16N4O2

1,4-Piperazinediylbis(2-pyridinylmethanone)

  • Molecular FormulaC16H16N4O2
  • Average mass296.324 Da
  • Monoisotopic mass296.127319 Da
  • ChemSpider ID227299

More details:

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

[4-(Pyridine-2-carbonyl)-piperazin-1-yl]-pyridin-2-yl-methanone
1,4-Piperazindiylbis(2-pyridinylmethanon) [German] [ACD/IUPAC Name]
1,4-Piperazinediylbis(2-pyridinylmethanone) [ACD/IUPAC Name]
1,4-Pipérazinediylbis(2-pyridinylméthanone) [French] [ACD/IUPAC Name]
Methanone, 1,1'-(1,4-piperazinediyl)bis[1-(2-pyridinyl)- [ACD/Index Name]
[4-(pyridine-2-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
[4-(PYRIDINE-2-CARBONYL)PIPERAZIN-1-YL]-PYRIDIN-2-YL-METHANONE
1,4-bis(2-pyridinylcarbonyl)piperazine
17433-21-5 [RN]
AC1L605G
More...

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

MLS000536897 [DBID]
NCIOpen2_005645 [DBID]
NSC88455 [DBID]
SMR000143506 [DBID]
ZINC00022418 [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: 542.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.1±28.7 °C
Index of Refraction: 1.626
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.13
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.26
Polar Surface Area: 66 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 229.1±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.65E-007 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):  751.9
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -15.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7176
   Biowin2 (Non-Linear Model)     :   0.7124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0076  (months      )
   Biowin4 (Primary Survey Model) :   3.7936  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1615
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2610
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 15.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  1.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5152 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2784
      Log Koc:  3.445 

 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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.097E+014  hours   (1.707E+013 days)
    Half-Life from Model Lake : 4.469E+015  hours   (1.862E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       2.29e-010       5.18         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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