ChemSpider 2D Image | {[5-(Benzylamino)-3-methyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]methylene}malononitrile | C22H19N5

{[5-(Benzylamino)-3-methyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]methylene}malononitrile

  • Molecular FormulaC22H19N5
  • Average mass353.420 Da
  • Monoisotopic mass353.164032 Da
  • ChemSpider ID1005649

More details:

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

{[5-(Benzylamino)-3-methyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]methylen}malononitril [German] [ACD/IUPAC Name]
{[5-(Benzylamino)-3-methyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]methylene}malononitrile [ACD/IUPAC Name]
{[5-(Benzylamino)-3-méthyl-1-(4-méthylphényl)-1H-pyrazol-4-yl]méthylène}malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[[3-methyl-1-(4-methylphenyl)-5-[(phenylmethyl)amino]-1H-pyrazol-4-yl]methylene]- [ACD/Index Name]
({3-methyl-1-(4-methylphenyl)-5-[benzylamino]pyrazol-4-yl}methylene)methane-1,1-dicarbonitrile
2-((5-(benzylamino)-3-methyl-1-(p-tolyl)-1H-pyrazol-4-yl)methylene)malononitrile
2-[[5-(benzylamino)-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
2-{[5-(BENZYLAMINO)-3-METHYL-1-(4-METHYLPHENYL)-1H-PYRAZOL-4-YL]METHYLIDENE}PROPANEDINITRILE
2-{[5-(BENZYLAMINO)-3-METHYL-1-(4-METHYLPHENYL)PYRAZOL-4-YL]METHYLIDENE}PROPANEDINITRILE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 559.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.1±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 109.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1956.88
ACD/KOC (pH 5.5): 7901.29
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1956.88
ACD/KOC (pH 7.4): 7901.29
Polar Surface Area: 77 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 313.1±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-009 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):  1.054
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.884 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.480E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -15.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1970
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9907  (months      )
   Biowin4 (Primary Survey Model) :   2.9669  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2463
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9068
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 20.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  2.77E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.1803 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.285 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.023E+005
      Log Koc:  5.010 

 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 = 2.441 (BCF = 275.9)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.217E+014  hours   (1.757E+013 days)
    Half-Life from Model Lake : 4.601E+015  hours   (1.917E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       1.52e-008       4.57         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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