ChemSpider 2D Image | 1-(4-Methylphenyl)-5-{(E)-[(4-methyl-1-piperazinyl)methylene]amino}-1H-pyrazole-4-carbonitrile | C17H20N6

1-(4-Methylphenyl)-5-{(E)-[(4-methyl-1-piperazinyl)methylene]amino}-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC17H20N6
  • Average mass308.381 Da
  • Monoisotopic mass308.174957 Da
  • ChemSpider ID7861866

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-Methylphenyl)-5-{(E)-[(4-methyl-1-piperazinyl)methylen]amino}-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-5-{(E)-[(4-methyl-1-piperazinyl)methylene]amino}-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
1-(4-Méthylphényl)-5-{(E)-[(4-méthyl-1-pipérazinyl)méthylène]amino}-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carbonitrile, 1-(4-methylphenyl)-5-[[(1E)-(4-methyl-1-piperazinyl)methylene]amino]- [ACD/Index Name]
1-(4-methylphenyl)-5-[(E)-(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile
1-(4-METHYLPHENYL)-5-[(E)-[(4-METHYLPIPERAZIN-1-YL)METHYLIDENE]AMINO]-1H-PYRAZOLE-4-CARBONITRILE
1-(4-METHYLPHENYL)-5-[(E)-[(4-METHYLPIPERAZIN-1-YL)METHYLIDENE]AMINO]PYRAZOLE-4-CARBONITRILE
1-(4-methylphenyl)-5-{[(E)-(4-methylpiperazin-1-yl)methylidene]amino}-1H-pyrazole-4-carbonitrile
957512-03-7 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 498.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.5±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 92.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): -0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.10
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 7.06
    ACD/KOC (pH 7.4): 101.36
    Polar Surface Area: 60 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 257.6±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-009  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  1910
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1669e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -15.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7571
   Biowin2 (Non-Linear Model)     :   0.8359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1056  (months      )
   Biowin4 (Primary Survey Model) :   2.9811  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1073
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8132
 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):  5.13E-005 Pa (3.85E-007 mm Hg)
  Log Koa (Koawin est  ): 17.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0584 
       Octanol/air (Koa) model:  7.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.679 
       Mackay model           :  0.824 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5527 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.348E+004
      Log Koc:  4.130 

 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 = 0.654 (BCF = 4.511)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.206E+014  hours   (9.193E+012 days)
    Half-Life from Model Lake : 2.407E+015  hours   (1.003E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.49e-010       1.27         1000       
   Water     28.6            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement