ChemSpider 2D Image | 3-Amino-5-{(Z)-1-cyano-2-[4-(diethylamino)phenyl]vinyl}-1H-pyrazole-4-carbonitrile | C17H18N6

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

  • Molecular FormulaC17H18N6
  • Average mass306.365 Da
  • Monoisotopic mass306.159302 Da
  • ChemSpider ID4687069
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Pyrazole-5-acetonitrile, 3-amino-4-cyano-α-[[4-(diethylamino)phenyl]methylene]-, (αZ)- [ACD/Index Name]
3-Amino-5-{(Z)-1-cyan-2-[4-(diethylamino)phenyl]vinyl}-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
3-Amino-5-{(Z)-1-cyano-2-[4-(diethylamino)phenyl]vinyl}-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
3-Amino-5-{(Z)-1-cyano-2-[4-(diéthylamino)phényl]vinyl}-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-AMINO-5-[(1Z)-1-CYANO-2-[4-(DIETHYLAMINO)PHENYL]ETH-1-EN-1-YL]-2H-PYRAZOLE-4-CARBONITRILE
5-AMINO-3-[(1Z)-1-CYANO-2-[4-(DIETHYLAMINO)PHENYL]ETH-1-EN-1-YL]-1H-PYRAZOLE-4-CARBONITRILE
5-Amino-3-[1-cyano-2-(4-diethylamino-phenyl)-vinyl]-1H-pyrazole-4-carbonitrile
5-amino-3-{(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl}-1H-pyrazole-4-carbonitrile

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

BAS 00858101 [DBID]
ZINC03902890 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 617.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 327.0±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 87.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 134.05
ACD/KOC (pH 5.5): 1131.03
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.17
ACD/KOC (pH 7.4): 1233.26
Polar Surface Area: 106 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 72.1±5.0 dyne/cm
Molar Volume: 243.0±5.0 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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-011  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  118
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  342.18 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 :   1.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.525E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -15.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7767
   Biowin2 (Non-Linear Model)     :   0.9785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9676  (months      )
   Biowin4 (Primary Survey Model) :   2.8789  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1598
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0790
 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):  4.09E-007 Pa (3.07E-009 mm Hg)
  Log Koa (Koawin est  ): 17.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33 
       Octanol/air (Koa) model:  3.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3953 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6808
      Log Koc:  3.833 

 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 = 0.846 (BCF = 7.02)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.662E+013  hours   (2.359E+012 days)
    Half-Life from Model Lake : 6.177E+014  hours   (2.574E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       5.74e-008       1.18         1000       
   Water     22.9            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.9e+003 hr




                    

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