ChemSpider 2D Image | 2-[(3-methyl-5-oxo-4-pyrazolyl)hydrazo]benzonitrile | C11H9N5O

2-[(3-methyl-5-oxo-4-pyrazolyl)hydrazo]benzonitrile

  • Molecular FormulaC11H9N5O
  • Average mass227.222 Da
  • Monoisotopic mass227.080704 Da
  • ChemSpider ID4506017

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

2-[(2Z)-2-(3-Methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazino]benzonitrile
2-[(3-methyl-5-oxo-4-pyrazolyl)hydrazo]benzonitrile
2-[2-(5-Methyl-3-oxo-3H-pyrazol-4-yl)hydrazino]benzonitril [German] [ACD/IUPAC Name]
2-[2-(5-Methyl-3-oxo-3H-pyrazol-4-yl)hydrazino]benzonitrile [ACD/IUPAC Name]
2-[2-(5-Méthyl-3-oxo-3H-pyrazol-4-yl)hydrazino]benzonitrile [French] [ACD/IUPAC Name]
benzonitrile, 2-[(2Z)-2-(1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene)hydrazinyl]-
Benzonitrile, 2-[2-(5-methyl-3-oxo-3H-pyrazol-4-yl)hydrazinyl]- [ACD/Index Name]
2-[(2E)-2-(3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazino]benzonitrile
2-[(2Z)-2-(3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl]benzonitrile
2-[2-(3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazino]benzonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40543634 [DBID]
ZINC04508692 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 319.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.1±3.0 kJ/mol
    Flash Point: 147.0±30.7 °C
    Index of Refraction: 1.690
    Molar Refractivity: 62.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.91
    ACD/KOC (pH 5.5): 124.08
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.91
    ACD/KOC (pH 7.4): 124.08
    Polar Surface Area: 90 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 57.6±7.0 dyne/cm
    Molar Volume: 164.7±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-008  (Modified Grain method)
    Subcooled liquid VP: 2.35E-006 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):  3161
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.154e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.959E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -12.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9464
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2319
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.000313 Pa (2.35E-006 mm Hg)
  Log Koa (Koawin est  ): 12.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00957 
       Octanol/air (Koa) model:  2.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.257 
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5282 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.518 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.2
      Log Koc:  2.343 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.694E+010  hours   (1.956E+009 days)
    Half-Life from Model Lake : 5.121E+011  hours   (2.134E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.61e-007       2.7          1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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