ChemSpider 2D Image | 4-[2-(1-{4-nitrophenyl}-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazino]benzonitrile | C17H12N6O3

4-[2-(1-{4-nitrophenyl}-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazino]benzonitrile

  • Molecular FormulaC17H12N6O3
  • Average mass348.316 Da
  • Monoisotopic mass348.097076 Da
  • ChemSpider ID4902436

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[2-(1-{4-nitrophenyl}-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazino]benzonitrile
4-{(2Z)-2-[3-Methyl-1-(4-nitrophenyl)-5-oxo-1,5-dihydro-4H-pyrazol-4-yliden]hydrazino}benzonitril [German] [ACD/IUPAC Name]
4-{(2Z)-2-[3-Methyl-1-(4-nitrophenyl)-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazino}benzonitrile [ACD/IUPAC Name]
4-{(2Z)-2-[3-Méthyl-1-(4-nitrophényl)-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidène]hydrazino}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[(2Z)-2-[1,5-dihydro-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]- [ACD/Index Name]
4-{2-[(4Z)-3-METHYL-1-(4-NITROPHENYL)-5-OXOPYRAZOL-4-YLIDENE]HYDRAZIN-1-YL}BENZONITRILE

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

BAS 00488934 [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: 556.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.1±32.9 °C
Index of Refraction: 1.702
Molar Refractivity: 94.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.13
ACD/KOC (pH 5.5): 359.39
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 20.95
ACD/KOC (pH 7.4): 288.23
Polar Surface Area: 127 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 64.0±7.0 dyne/cm
Molar Volume: 244.1±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-012  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.7911
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.215E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -12.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5837
   Biowin2 (Non-Linear Model)     :   0.5493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1775  (months      )
   Biowin4 (Primary Survey Model) :   3.1716  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3739
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2210
 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):  1.48E-007 Pa (1.11E-009 mm Hg)
  Log Koa (Koawin est  ): 16.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.3 
       Octanol/air (Koa) model:  8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2513 E-12 cm3/molecule-sec
      Half-Life =     1.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.102E+004
      Log Koc:  4.323 

 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 = 2.229 (BCF = 169.6)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.305E+011  hours   (9.605E+009 days)
    Half-Life from Model Lake : 2.515E+012  hours   (1.048E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       2.84e-005       27.7         1000       
   Water     8.75            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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