ChemSpider 2D Image | 5-Amino-3-[(Z)-1-cyano-2-(2,4,5-trimethylphenyl)vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile | C22H19N5

5-Amino-3-[(Z)-1-cyano-2-(2,4,5-trimethylphenyl)vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC22H19N5
  • Average mass353.420 Da
  • Monoisotopic mass353.164032 Da
  • ChemSpider ID4494093

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-1-phenyl-α-[(2,4,5-trimethylphenyl)methylene]-, (αZ)- [ACD/Index Name]
5-Amino-3-[(Z)-1-cyan-2-(2,4,5-trimethylphenyl)vinyl]-1-phenyl-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
5-Amino-3-[(Z)-1-cyano-2-(2,4,5-trimethylphenyl)vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-Amino-3-[(Z)-1-cyano-2-(2,4,5-triméthylphényl)vinyl]-1-phényl-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
5801-62-7 [RN]
5-AMINO-3-[(Z)-1-CYANO-2-(2,4,5-TRIMETHYLPHENYL)ETHENYL]-1-PHENYLPYRAZOLE-4-CARBONITRILE

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

ZINC05042423 [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: 598.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 315.7±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 108.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2145.38
ACD/KOC (pH 5.5): 8438.91
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2145.38
ACD/KOC (pH 7.4): 8438.91
Polar Surface Area: 91 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 304.3±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-012  (Modified Grain method)
    Subcooled liquid VP: 6.38E-010 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):  0.7467
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -15.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2516
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9159  (months      )
   Biowin4 (Primary Survey Model) :   2.8983  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1656
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0804
 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):  8.51E-008 Pa (6.38E-010 mm Hg)
  Log Koa (Koawin est  ): 20.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.3 
       Octanol/air (Koa) model:  3.39E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.1228 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.884 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   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    :  1.117E+005
      Log Koc:  5.048 

 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 = 2.576 (BCF = 376.5)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.494E+014  hours   (1.456E+013 days)
    Half-Life from Model Lake : 3.812E+015  hours   (1.588E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       3.24e-008       3.21         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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