ChemSpider 2D Image | 2-Methyl-2-propanyl 4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1-piperazinecarboxylate | C19H26N4O2

2-Methyl-2-propanyl 4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1-piperazinecarboxylate

  • Molecular FormulaC19H26N4O2
  • Average mass342.435 Da
  • Monoisotopic mass342.205566 Da
  • ChemSpider ID10766651

More details:

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

1-Piperazinecarboxylic acid, 4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-(3-Méthyl-1-phényl-1H-pyrazol-5-yl)-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
401566-78-7 [RN]
CS-14444
tert-butyl 4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazine-1-carboxylate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 491.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.0±28.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 99.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 66.66
    ACD/KOC (pH 5.5): 576.22
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 132.71
    ACD/KOC (pH 7.4): 1147.14
    Polar Surface Area: 51 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 295.6±7.0 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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-008  (Modified Grain method)
    Subcooled liquid VP: 8.65E-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):  3.752
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.234E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -13.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4576
   Biowin2 (Non-Linear Model)     :   0.0821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8759  (months      )
   Biowin4 (Primary Survey Model) :   3.0422  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1964
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0179
 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):  0.000115 Pa (8.65E-007 mm Hg)
  Log Koa (Koawin est  ): 17.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  4.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.484 
       Mackay model           :  0.675 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.9382 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4479
      Log Koc:  3.651 

 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 = 2.242 (BCF = 174.7)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.298E+012  hours   (5.406E+010 days)
    Half-Life from Model Lake : 1.415E+013  hours   (5.898E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       8.98e-009       1.06         1000       
   Water     8.72            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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