ChemSpider 2D Image | 3-[(Z)-1-Cyano-2-(2,5-dimethoxyphenyl)vinyl]-1-(2-hydroxyethyl)-5-[(E)-(4-methylbenzylidene)amino]-1H-pyrazole-4-carbonitrile | C25H23N5O3

3-[(Z)-1-Cyano-2-(2,5-dimethoxyphenyl)vinyl]-1-(2-hydroxyethyl)-5-[(E)-(4-methylbenzylidene)amino]-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC25H23N5O3
  • Average mass441.482 Da
  • Monoisotopic mass441.180084 Da
  • ChemSpider ID7874786

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-3-acetonitrile, 4-cyano-α-[(2,5-dimethoxyphenyl)methylene]-1-(2-hydroxyethyl)-5-[[(1E)-(4-methylphenyl)methylene]amino]-, (αZ)- [ACD/Index Name]
3-[(Z)-1-Cyan-2-(2,5-dimethoxyphenyl)vinyl]-1-(2-hydroxyethyl)-5-[(E)-(4-methylbenzyliden)amino]-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
3-[(Z)-1-Cyano-2-(2,5-dimethoxyphenyl)vinyl]-1-(2-hydroxyethyl)-5-[(E)-(4-methylbenzylidene)amino]-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
3-[(Z)-1-Cyano-2-(2,5-diméthoxyphényl)vinyl]-1-(2-hydroxyéthyl)-5-[(E)-(4-méthylbenzylidène)amino]-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-[(Z)-1-Cyano-2-(2,5-dimethoxyphenyl)vinyl]-1-(2-hydroxyethyl)-5-{[(E)-(4-methylphenyl)methylene]amino}-1H-pyrazole-4-carbonitrile
298684-89-6 [RN]
3-[(Z)-1-CYANO-2-(2,5-DIMETHOXYPHENYL)ETHENYL]-1-(2-HYDROXYETHYL)-5-[(E)-(4-METHYLPHENYL)METHYLIDENEAMINO]PYRAZOLE-4-CARBONITRILE
3-[(Z)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)-5-{[(E)-(4-methylphenyl)methylidene]amino}-1H-pyrazole-4-carbonitrile
3-[1-Cyano-2-(2,5-dimethoxy-phenyl)-vinyl]-1-(2-hydroxy-ethyl)-5-[(4-methyl-benzylidene)-amino]-1H-pyrazole-4-carbonitrile
5-[(1E)-2-(4-methylphenyl)-1-azavinyl]-3-[(1Z)-2-(2,5-dimethoxyphenyl)-1-cyanovinyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2130/0089422 [DBID]
AG-205/13459186 [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: 738.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 113.1±3.0 kJ/mol
    Flash Point: 400.5±32.9 °C
    Index of Refraction: 1.602
    Molar Refractivity: 127.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 271.35
    ACD/KOC (pH 5.5): 1920.95
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 271.37
    ACD/KOC (pH 7.4): 1921.08
    Polar Surface Area: 116 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 370.5±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-017  (Modified Grain method)
    Subcooled liquid VP: 1.28E-014 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):  1.516
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.622E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -17.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6286
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0276  (months      )
   Biowin4 (Primary Survey Model) :   3.2955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2887
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1375
 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):  1.71E-012 Pa (1.28E-014 mm Hg)
  Log Koa (Koawin est  ): 20.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+006 
       Octanol/air (Koa) model:  8.22E+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 =  82.5624 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.555 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.542E+004
      Log Koc:  4.657 

 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 = 1.158 (BCF = 14.37)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.25E+015  hours   (3.854E+014 days)
    Half-Life from Model Lake : 1.009E+017  hours   (4.204E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       8.82e-005       2.72         1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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