ChemSpider 2D Image | {[1-Benzyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]methylene}malononitrile | C19H13N5

{[1-Benzyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]methylene}malononitrile

  • Molecular FormulaC19H13N5
  • Average mass311.340 Da
  • Monoisotopic mass311.117096 Da
  • ChemSpider ID17148817

More details:

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

{[1-Benzyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]methylen}malononitril [German] [ACD/IUPAC Name]
{[1-Benzyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]methylene}malononitrile [ACD/IUPAC Name]
{[1-Benzyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]méthylène}malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[[1-(phenylmethyl)-3-(3-pyridinyl)-1H-pyrazol-4-yl]methylene]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 571.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.6±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 96.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 123.04
ACD/KOC (pH 5.5): 1090.22
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 123.19
ACD/KOC (pH 7.4): 1091.55
Polar Surface Area: 78 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 266.7±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-011  (Modified Grain method)
    Subcooled liquid VP: 7.59E-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):  15.3
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3540.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -13.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1868
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1542  (months      )
   Biowin4 (Primary Survey Model) :   3.2543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0716
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6602
 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):  1.01E-006 Pa (7.59E-009 mm Hg)
  Log Koa (Koawin est  ): 16.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96 
       Octanol/air (Koa) model:  3.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8257 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.910 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.616E+005
      Log Koc:  5.208 

 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 = 1.620 (BCF = 41.67)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.338E+011  hours   (2.641E+010 days)
    Half-Life from Model Lake : 6.914E+012  hours   (2.881E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       1.43e-006       7.81         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.273           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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