ChemSpider 2D Image | 2-Pyridinyl[4-(2-pyrimidinyl)-1-piperazinyl]methanone | C14H15N5O

2-Pyridinyl[4-(2-pyrimidinyl)-1-piperazinyl]methanone

  • Molecular FormulaC14H15N5O
  • Average mass269.302 Da
  • Monoisotopic mass269.127655 Da
  • ChemSpider ID2925206

More details:

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

2-Pyridinyl[4-(2-pyrimidinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
2-Pyridinyl[4-(2-pyrimidinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
2-Pyridinyl[4-(2-pyrimidinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, 2-pyridinyl[4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
1022692-82-5 [RN]
2-[4-(pyridine-2-carbonyl)piperazin-1-yl]pyrimidine
2-PYRIDYL 4-PYRIMIDIN-2-YLPIPERAZINYL KETONE
2-PYRIDYL-4-PYRIMIDIN-2-YLPIPERAZINYL KETONE
MFCD00955277 [MDL number]
MS-8931

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

Density: 1.3±0.1 g/cm3
Boiling Point: 512.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.9±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 35.72
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 44.23
Polar Surface Area: 62 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 209.4±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-008  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  4625
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6779.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.080E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -12.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4697
   Biowin2 (Non-Linear Model)     :   0.1208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0809  (months      )
   Biowin4 (Primary Survey Model) :   3.3579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0557
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3136
 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):  0.000327 Pa (2.45E-006 mm Hg)
  Log Koa (Koawin est  ): 12.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00918 
       Octanol/air (Koa) model:  1.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.249 
       Mackay model           :  0.424 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4130 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262.1
      Log Koc:  2.419 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.25E+010  hours   (2.188E+009 days)
    Half-Life from Model Lake : 5.728E+011  hours   (2.387E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.91e-007       4.05         1000       
   Water     46.1            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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