ChemSpider 2D Image | (4-Benzyl-1-piperazinyl)(4-chloro-1-methyl-1H-pyrazol-5-yl)methanone | C16H19ClN4O

(4-Benzyl-1-piperazinyl)(4-chloro-1-methyl-1H-pyrazol-5-yl)methanone

  • Molecular FormulaC16H19ClN4O
  • Average mass318.801 Da
  • Monoisotopic mass318.124725 Da
  • ChemSpider ID4395563

More details:

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

(4-Benzyl-1-piperazinyl)(4-chlor-1-methyl-1H-pyrazol-5-yl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperazinyl)(4-chloro-1-methyl-1H-pyrazol-5-yl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipérazinyl)(4-chloro-1-méthyl-1H-pyrazol-5-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4-chloro-1-methyl-1H-pyrazol-5-yl)[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(4-benzylpiperazin-1-yl)(4-chloro-1-methyl-1H-pyrazol-5-yl)methanone
(4-BENZYLPIPERAZIN-1-YL)-(4-CHLORO-2-METHYLPYRAZOL-3-YL)METHANONE
1-benzyl-4-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)piperazine
1-BENZYL-4-(4-CHLORO-2-METHYLPYRAZOLE-3-CARBONYL)PIPERAZINE
1-benzyl-4-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]piperazine
388119-29-7 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 488.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.0±28.7 °C
    Index of Refraction: 1.637
    Molar Refractivity: 88.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 0.91
    ACD/BCF (pH 5.5): 1.91
    ACD/KOC (pH 5.5): 33.49
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.44
    ACD/KOC (pH 7.4): 183.41
    Polar Surface Area: 41 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 247.5±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-008  (Modified Grain method)
    Subcooled liquid VP: 7.14E-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):  217.8
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4317.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.851E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -12.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5463
   Biowin2 (Non-Linear Model)     :   0.2199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0010  (months      )
   Biowin4 (Primary Survey Model) :   3.1448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1154
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1303
 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):  9.52E-005 Pa (7.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0315 
       Octanol/air (Koa) model:  184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.532 
       Mackay model           :  0.716 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.5413 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3156
      Log Koc:  3.499 

 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 = 0.779 (BCF = 6.015)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.858E+011  hours   (1.607E+010 days)
    Half-Life from Model Lake : 4.208E+012  hours   (1.753E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       5.18e-008       1.73         1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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