ChemSpider 2D Image | 4-Chloro-1-ethyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)-1H-pyrazole-5-carboxamide | C15H25ClN4O

4-Chloro-1-ethyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC15H25ClN4O
  • Average mass312.838 Da
  • Monoisotopic mass312.171692 Da
  • ChemSpider ID12513942

More details:

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

1H-Pyrazole-5-carboxamide, 4-chloro-1-ethyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)- [ACD/Index Name]
4-Chlor-1-ethyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Chloro-1-ethyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-Chloro-1-éthyl-N-(2,2,6,6-tétraméthyl-4-pipéridinyl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
(4-chloro-1-ethylpyrazol-5-yl)-N-(2,2,6,6-tetramethyl(4-piperidyl))carboxamide
1005551-76-7 [RN]
4-chloro-1-ethyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-5-carboxamide
4-Chloro-2-ethyl-2H-pyrazole-3-carboxylic acid (2,2,6,6-tetramethyl-piperidin-4-yl)-amide
4-chloro-2-ethyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazole-3-carboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 447.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.3±28.7 °C
    Index of Refraction: 1.584
    Molar Refractivity: 85.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): -0.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 59 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 40.7±7.0 dyne/cm
    Molar Volume: 255.0±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-009  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  20.27
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7629.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.509E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -11.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4123
   Biowin2 (Non-Linear Model)     :   0.0433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8472  (months      )
   Biowin4 (Primary Survey Model) :   3.1729  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1943
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2931
 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):  5.43E-005 Pa (4.07E-007 mm Hg)
  Log Koa (Koawin est  ): 14.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0553 
       Octanol/air (Koa) model:  175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.666 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2158 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1615
      Log Koc:  3.208 

 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 = 1.741 (BCF = 55.04)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.047E+010  hours   (8.527E+008 days)
    Half-Life from Model Lake : 2.233E+011  hours   (9.303E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       9.5e-007        2.37         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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