ChemSpider 2D Image | ethyl 1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate | C13H21N3O2

ethyl 1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate

  • Molecular FormulaC13H21N3O2
  • Average mass251.325 Da
  • Monoisotopic mass251.163376 Da
  • ChemSpider ID21266450

More details:

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

1-[(1-Méthyl-1H-pyrazol-4-yl)méthyl]-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1172352-99-6 [RN]
3-Piperidinecarboxylic acid, 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
ethyl 1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
Ethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidincarboxylat [German] [ACD/IUPAC Name]
AGN-PC-04Y62V
AKOS005168032
Ethyl 1-((1-methyl-1H-pyrazol-4-yl)methyl)piperidine-3-carboxylate
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 350.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 165.6±26.5 °C
    Index of Refraction: 1.572
    Molar Refractivity: 70.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): -0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.19
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 2.80
    ACD/KOC (pH 7.4): 54.58
    Polar Surface Area: 47 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 42.5±7.0 dyne/cm
    Molar Volume: 213.2±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000188 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):  1.759e+004
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29000 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.516E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -8.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5968
   Biowin2 (Non-Linear Model)     :   0.7852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5292  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3257
   Biowin6 (MITI Non-Linear Model):   0.1515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8389
 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):  0.0251 Pa (0.000188 mm Hg)
  Log Koa (Koawin est  ): 9.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.000889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0043 
       Mackay model           :  0.00948 
       Octanol/air (Koa) model:  0.0664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.0424 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.9
      Log Koc:  2.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.400  years  
  Kb Half-Life at pH 7:     133.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.318 (BCF = 2.081)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.583E+006  hours   (2.743E+005 days)
    Half-Life from Model Lake : 7.181E+007  hours   (2.992E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00168         1.34         1000       
   Water     36.3            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement