ChemSpider 2D Image | (4-Chloro-1-methyl-1H-pyrazol-5-yl)[4-(1-naphthylmethyl)-1-piperazinyl]methanone | C20H21ClN4O

(4-Chloro-1-methyl-1H-pyrazol-5-yl)[4-(1-naphthylmethyl)-1-piperazinyl]methanone

  • Molecular FormulaC20H21ClN4O
  • Average mass368.860 Da
  • Monoisotopic mass368.140381 Da
  • ChemSpider ID4968992

More details:

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

(4-Chlor-1-methyl-1H-pyrazol-5-yl)[4-(1-naphthylmethyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(4-Chloro-1-methyl-1H-pyrazol-5-yl)[4-(1-naphthylmethyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(4-Chloro-1-methyl-1H-pyrazol-5-yl)[4-(1-naphthylmethyl)piperazin-1-yl]methanone
(4-Chloro-1-méthyl-1H-pyrazol-5-yl)[4-(1-naphtylméthyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, (4-chloro-1-methyl-1H-pyrazol-5-yl)[4-(1-naphthalenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(4-chloro-1-methyl-1H-pyrazol-5-yl)[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
(4-Chloro-2-methyl-2H-pyrazol-3-yl)-(4-naphthalen-1-ylmethyl-piperazin-1-yl)-methanone
(4-chloro-2-methylpyrazol-3-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
1-(4-CHLORO-1-METHYL-1H-PYRAZOLE-5-CARBONYL)-4-[(NAPHTHALEN-1-YL)METHYL]PIPERAZINE
1-(4-CHLORO-2-METHYLPYRAZOLE-3-CARBONYL)-4-(NAPHTHALEN-1-YLMETHYL)PIPERAZINE
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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: 567.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.2±30.1 °C
    Index of Refraction: 1.661
    Molar Refractivity: 104.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 12.94
    ACD/KOC (pH 5.5): 131.94
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 70.87
    ACD/KOC (pH 7.4): 722.59
    Polar Surface Area: 41 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 283.2±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-011  (Modified Grain method)
    Subcooled liquid VP: 1.19E-008 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):  10.78
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.498E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -13.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3944
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8684  (months      )
   Biowin4 (Primary Survey Model) :   3.0676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2479
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5393
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 17.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  2.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.3690 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.577E+004
      Log Koc:  4.554 

 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 = 1.685 (BCF = 48.39)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.243E+012  hours   (1.768E+011 days)
    Half-Life from Model Lake : 4.629E+013  hours   (1.929E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       1.45e-007       1.3          1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.327           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


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