ChemSpider 2D Image | .alpha.-(5-Amino-4-cyano-1-phenyl-3-pyrazolyl)cinnamonitrile | C19H13N5

α-(5-Amino-4-cyano-1-phenyl-3-pyrazolyl)cinnamonitrile

  • Molecular FormulaC19H13N5
  • Average mass311.340 Da
  • Monoisotopic mass311.117096 Da
  • ChemSpider ID4447926

  • 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-(phenylmethylene)-, (αE)- [ACD/Index Name]
5-Amino-3-[(E)-1-cyan-2-phenylvinyl]-1-phenyl-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
5-Amino-3-[(E)-1-cyano-2-phenylvinyl]-1-phenyl-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-Amino-3-[(E)-1-cyano-2-phénylvinyl]-1-phényl-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
α-(5-Amino-4-cyano-1-phenyl-3-pyrazolyl)cinnamonitrile
3-((1E)-1-cyano-2-phenylvinyl)-5-amino-1-phenylpyrazole-4-carbonitrile
5-Amino-3-(1-cyano-2-phenyl-vinyl)-1-phenyl-1H-pyrazole-4-carbonitrile
5-AMINO-3-[(1E)-1-CYANO-2-PHENYLETH-1-EN-1-YL]-1-PHENYL-1H-PYRAZOLE-4-CARBONITRILE
5-AMINO-3-[(1E)-1-CYANO-2-PHENYLETH-1-EN-1-YL]-1-PHENYLPYRAZOLE-4-CARBONITRILE
5-amino-3-[(E)-1-cyano-2-phenylethenyl]-1-phenyl-1H-pyrazole-4-carbonitrile

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

A0328/0015064 [DBID]
ZINC04361070 [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: 577.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.9±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 95.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 216.85
ACD/KOC (pH 5.5): 1636.19
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 216.85
ACD/KOC (pH 7.4): 1636.19
Polar Surface Area: 91 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 258.7±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-011  (Modified Grain method)
    Subcooled liquid VP: 4.99E-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):  33.62
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.026 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 :   2.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.228E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -16.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2358
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1695  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1401
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0332
 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):  6.65E-007 Pa (4.99E-009 mm Hg)
  Log Koa (Koawin est  ): 18.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51 
       Octanol/air (Koa) model:  1.04E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2329 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.367 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.523E+004
      Log Koc:  4.402 

 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 = 1.312 (BCF = 20.49)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.396E+014  hours   (1.832E+013 days)
    Half-Life from Model Lake : 4.796E+015  hours   (1.998E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       5.07e-009       3.89         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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