ChemSpider 2D Image | 2-Methyl-2-propanyl-4-(3-cyan-6-phenyl-2-pyridinyl)-1-piperazincarboxylat | C21H24N4O2

2-Methyl-2-propanyl-4-(3-cyan-6-phenyl-2-pyridinyl)-1-piperazincarboxylat

  • Molecular FormulaC21H24N4O2
  • Average mass364.441 Da
  • Monoisotopic mass364.189911 Da
  • ChemSpider ID20571978

More details:






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

1-Piperazinecarboxylic acid, 4-(3-cyano-6-phenyl-2-pyridinyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-(3-cyano-6-phenyl-2-pyridinyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(3-cyan-6-phenyl-2-pyridinyl)-1-piperazincarboxylat
2-Methyl-2-propanyl-4-(3-cyan-6-phenyl-2-pyridinyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-(3-Cyano-6-phényl-2-pyridinyl)-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
4-(3-Cyano-6-phenyl-pyridin-2-yl)-piperazine-1-carboxylic acid tert-butyl ester
946385-51-9 [RN]
MD-0212
MFCD09027917 [MDL number]
tert-Butyl 4-(3-cyano-6-phenyl-2-pyridinyl)tetrahydro-1(2H)-pyrazinecarboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 551.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 287.0±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 103.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 259.87
ACD/KOC (pH 5.5): 1840.18
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 270.96
ACD/KOC (pH 7.4): 1918.71
Polar Surface Area: 69 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 296.6±5.0 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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-010  (Modified Grain method)
    Subcooled liquid VP: 4.47E-008 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):  0.6999
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.446E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -13.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5449
   Biowin2 (Non-Linear Model)     :   0.4260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6056  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2570
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1005
 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):  5.96E-006 Pa (4.47E-008 mm Hg)
  Log Koa (Koawin est  ): 18.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  3.3E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8285 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.791E+004
      Log Koc:  4.446 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.541 (BCF = 347.4)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.789E+012  hours   (1.579E+011 days)
    Half-Life from Model Lake : 4.133E+013  hours   (1.722E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       1.37e-008       4.86         1000       
   Water     3.85            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.85            3.89e+004    0          
     Persistence Time: 8.29e+003 hr




                    

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