ChemSpider 2D Image | 2-[4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-(1-piperidinyl)ethanone | C12H15ClF3N3O

2-[4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-(1-piperidinyl)ethanone

  • Molecular FormulaC12H15ClF3N3O
  • Average mass309.715 Da
  • Monoisotopic mass309.085571 Da
  • ChemSpider ID648922

More details:

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

2-[4-Chlor-5-methyl-3-(trifluormethyl)-1H-pyrazol-1-yl]-1-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-[4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-(1-piperidinyl)ethanone [ACD/IUPAC Name]
2-[4-Chloro-5-méthyl-3-(trifluorométhyl)-1H-pyrazol-1-yl]-1-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
2-[4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-(piperidin-1-yl)ethanone
Ethanone, 2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-(1-piperidinyl)- [ACD/Index Name]
1-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidine
2-[4-CHLORO-5-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]-1-(PIPERIDIN-1-YL)ETHAN-1-ONE
2-[4-CHLORO-5-METHYL-3-(TRIFLUOROMETHYL)PYRAZOL-1-YL]-1-(PIPERIDIN-1-YL)ETHANONE
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone
351986-98-6 [RN]

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

ZINC00181506 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 409.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.2±28.7 °C
    Index of Refraction: 1.556
    Molar Refractivity: 69.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 98.92
    ACD/KOC (pH 5.5): 932.87
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 98.92
    ACD/KOC (pH 7.4): 932.87
    Polar Surface Area: 38 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 39.4±7.0 dyne/cm
    Molar Volume: 214.9±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-006  (Modified Grain method)
    Subcooled liquid VP: 7.32E-005 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):  12.82
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  233.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.739E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -7.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1621
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6661  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0980  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1652
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0799
 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):  0.00976 Pa (7.32E-005 mm Hg)
  Log Koa (Koawin est  ): 11.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  0.0373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.749 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4960 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3513
      Log Koc:  3.546 

 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 = 1.937 (BCF = 86.41)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.436E+006  hours   (1.015E+005 days)
    Half-Life from Model Lake : 2.657E+007  hours   (1.107E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.000773        5.08         1000       
   Water     5.05            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.44            3.89e+004    0          
     Persistence Time: 7.37e+003 hr

    Click to predict properties on the Chemicalize site


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