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

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

  • Molecular FormulaC22H19N5
  • Average mass353.420 Da
  • Monoisotopic mass353.164032 Da
  • ChemSpider ID4449072

  • 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-α-[[4-(1-methylethyl)phenyl]methylene]-1-phenyl-, (αZ)- [ACD/Index Name]
5-Amino-3-[(Z)-1-cyan-2-(4-isopropylphenyl)vinyl]-1-phenyl-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
5-Amino-3-[(Z)-1-cyano-2-(4-isopropylphenyl)vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-Amino-3-[(Z)-1-cyano-2-(4-isopropylphényl)vinyl]-1-phényl-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-{(1Z)-1-cyano-2-[4-(methylethyl)phenyl]vinyl}-5-amino-1-phenylpyrazole-4-carbonitrile
325728-85-6 [RN]
5-AMINO-3-[(1Z)-1-CYANO-2-(4-ISOPROPYLPHENYL)ETH-1-EN-1-YL]-1-PHENYLPYRAZOLE-4-CARBONITRILE
5-AMINO-3-[(1Z)-1-CYANO-2-[4-(PROPAN-2-YL)PHENYL]ETH-1-EN-1-YL]-1-PHENYL-1H-PYRAZOLE-4-CARBONITRILE
5-amino-3-[(Z)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
5-Amino-3-[1-cyano-2-(4-isopropyl-phenyl)-vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1396/0062450 [DBID]
AG-690/36873001 [DBID]
BAS 00442690 [DBID]
ZINC04322795 [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: 589.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.0±30.1 °C
    Index of Refraction: 1.631
    Molar Refractivity: 108.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.06
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1606.54
    ACD/KOC (pH 5.5): 6860.80
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1606.54
    ACD/KOC (pH 7.4): 6860.80
    Polar Surface Area: 91 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 305.2±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-012  (Modified Grain method)
    Subcooled liquid VP: 9.66E-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):  1.076
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7767 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 :   4.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.023E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -15.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1423
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0656  (months      )
   Biowin4 (Primary Survey Model) :   3.0354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2825
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3965
 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):  1.29E-007 Pa (9.66E-010 mm Hg)
  Log Koa (Koawin est  ): 19.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.3 
       Octanol/air (Koa) model:  1.55E+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 =  59.0234 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.175 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    :  1.246E+005
      Log Koc:  5.095 

 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 = 2.433 (BCF = 270.8)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+014  hours   (1.006E+013 days)
    Half-Life from Model Lake : 2.633E+015  hours   (1.097E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       3.1e-008        3.63         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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