ChemSpider 2D Image | [(4-Ethylphenyl)amino](1-methyl-1H-pyrazol-4-yl)acetonitrile | C14H16N4

[(4-Ethylphenyl)amino](1-methyl-1H-pyrazol-4-yl)acetonitrile

  • Molecular FormulaC14H16N4
  • Average mass240.304 Da
  • Monoisotopic mass240.137497 Da
  • ChemSpider ID21266472

More details:

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

[(4-Ethylphenyl)amino](1-methyl-1H-pyrazol-4-yl)acetonitril [German] [ACD/IUPAC Name]
[(4-Ethylphenyl)amino](1-methyl-1H-pyrazol-4-yl)acetonitrile [ACD/IUPAC Name]
[(4-Éthylphényl)amino](1-méthyl-1H-pyrazol-4-yl)acétonitrile [French] [ACD/IUPAC Name]
1170500-39-6 [RN]
1H-Pyrazole-4-acetonitrile, α-[(4-ethylphenyl)amino]-1-methyl- [ACD/Index Name]
2-[(4-ETHYLPHENYL)AMINO]-2-(1-METHYL-1H-PYRAZOL-4-YL)ACETONITRILE
2-((4-Ethylphenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)acetonitrile
2-(4-ethylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile
2-[(4-ETHYLPHENYL)AMINO]-2-(1-METHYLPYRAZOL-4-YL)ACETONITRILE
2-[(4-ethylphenyl)amino]-2-(1-methylpyrazol-4-yl)ethanenitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 422.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.5±28.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 73.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.48
    ACD/KOC (pH 5.5): 353.28
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.48
    ACD/KOC (pH 7.4): 353.30
    Polar Surface Area: 54 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 42.2±7.0 dyne/cm
    Molar Volume: 216.2±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  219.3
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2636.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -9.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7611
   Biowin2 (Non-Linear Model)     :   0.9484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1041
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2622
 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):  0.00241 Pa (1.81E-005 mm Hg)
  Log Koa (Koawin est  ): 12.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.043 
       Mackay model           :  0.0905 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.0449 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  471.6
      Log Koc:  2.674 

 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 = 0.942 (BCF = 8.752)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.025E+008  hours   (1.261E+007 days)
    Half-Life from Model Lake :   3.3E+009  hours   (1.375E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       2.9e-005        1.81         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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