ChemSpider 2D Image | 2-[(2Z)-2-(3-Methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazino]benzonitrile | C17H13N5O

2-[(2Z)-2-(3-Methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazino]benzonitrile

  • Molecular FormulaC17H13N5O
  • Average mass303.318 Da
  • Monoisotopic mass303.112000 Da
  • ChemSpider ID4542632

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2Z)-2-(3-Methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-yliden)hydrazino]benzonitril [German] [ACD/IUPAC Name]
2-[(2Z)-2-(3-Methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazino]benzonitrile [ACD/IUPAC Name]
2-[(2Z)-2-(3-Méthyl-5-oxo-1-phényl-1,5-dihydro-4H-pyrazol-4-ylidène)hydrazino]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-[(2Z)-2-(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)hydrazinyl]- [ACD/Index Name]
2-[(2Z)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)hydrazinyl]benzonitrile
2-[2-(3-Methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazino]benzonitrile [ACD/IUPAC Name]
2-{[(3-methyl-5-oxo-1-phenyl-1,2-diazolin-4-ylidene)azamethyl]amino}benzenecarbonitrile
2-{2-[(4Z)-3-METHYL-5-OXO-1-PHENYLPYRAZOL-4-YLIDENE]HYDRAZIN-1-YL}BENZONITRILE
53847-59-9 [RN]
benzonitrile, 2-[(2Z)-2-(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)hydrazino]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11088036 [DBID]
BAS 00443505 [DBID]
ZINC00195466 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 470.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.1±29.3 °C
Index of Refraction: 1.667
Molar Refractivity: 88.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.24
ACD/KOC (pH 5.5): 427.35
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.69
ACD/KOC (pH 7.4): 420.30
Polar Surface Area: 81 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 238.8±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-010  (Modified Grain method)
    Subcooled liquid VP: 2.93E-008 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):  2.512
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.782E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0382
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0442
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1158
 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):  3.91E-006 Pa (2.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  48.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1160 E-12 cm3/molecule-sec
      Half-Life =     0.532 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.86E+004
      Log Koc:  4.270 

 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 = 2.370 (BCF = 234.3)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.497E+008  hours   (3.541E+007 days)
    Half-Life from Model Lake :  9.27E+009  hours   (3.862E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.000374        12.8         1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.53            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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