ChemSpider 2D Image | 2-Methyl-N-{4-[(4-methyl-1-piperazinyl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}benzamide | C23H25N5O2

2-Methyl-N-{4-[(4-methyl-1-piperazinyl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}benzamide

  • Molecular FormulaC23H25N5O2
  • Average mass403.477 Da
  • Monoisotopic mass403.200836 Da
  • ChemSpider ID910774

More details:

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

2-Methyl-N-{4-[(4-methyl-1-piperazinyl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}benzamid [German] [ACD/IUPAC Name]
2-Methyl-N-{4-[(4-methyl-1-piperazinyl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}benzamide [ACD/IUPAC Name]
2-Méthyl-N-{4-[(4-méthyl-1-pipérazinyl)carbonyl]-1-phényl-1H-pyrazol-5-yl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methyl-N-[4-[(4-methyl-1-piperazinyl)carbonyl]-1-phenyl-1H-pyrazol-5-yl]- [ACD/Index Name]
(2-methylphenyl)-N-{4-[(4-methylpiperazinyl)carbonyl]-1-phenylpyrazol-5-yl}car boxamide
(2-methylphenyl)-N-{4-[(4-methylpiperazinyl)carbonyl]-1-phenylpyrazol-5-yl}carboxamide
2-METHYL-N-[4-(4-METHYLPIPERAZINE-1-CARBONYL)-1-PHENYL-1H-PYRAZOL-5-YL]BENZAMIDE
2-Methyl-N-[4-(4-methyl-piperazine-1-carbonyl)-2-phenyl-2H-pyrazol-3-yl]-benzamide
2-METHYL-N-[4-(4-METHYLPIPERAZINE-1-CARBONYL)-2-PHENYLPYRAZOL-3-YL]BENZAMIDE
2-methyl-N-{4-[(4-methylpiperazin-1-yl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}benzamide

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

BIM-0044227.P001 [DBID]
CBMicro_044339 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.8±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 117.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 4.32
ACD/KOC (pH 5.5): 47.77
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 49.03
ACD/KOC (pH 7.4): 542.02
Polar Surface Area: 70 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 323.2±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-014  (Modified Grain method)
    Subcooled liquid VP: 1.76E-011 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):  186.8
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  314.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.000E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -18.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9533
   Biowin2 (Non-Linear Model)     :   0.9435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8915  (months      )
   Biowin4 (Primary Survey Model) :   3.3248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1168
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0420
 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):  2.35E-009 Pa (1.76E-011 mm Hg)
  Log Koa (Koawin est  ): 20.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+003 
       Octanol/air (Koa) model:  4.93E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.1546 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3912
      Log Koc:  3.592 

 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 = 0.376 (BCF = 2.375)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.843E+017  hours   (1.601E+016 days)
    Half-Life from Model Lake : 4.193E+018  hours   (1.747E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.78e-009       1.99         1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

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