ChemSpider 2D Image | 3-(4-Nitrophenyl)-1-phenyl-1H-pyrazole-4-carbonitrile | C16H10N4O2

3-(4-Nitrophenyl)-1-phenyl-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC16H10N4O2
  • Average mass290.276 Da
  • Monoisotopic mass290.080383 Da
  • ChemSpider ID846392

More details:

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

1H-Pyrazole-4-carbonitrile, 3-(4-nitrophenyl)-1-phenyl- [ACD/Index Name]
3-(4-Nitrophenyl)-1-phenyl-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
3-(4-Nitrophenyl)-1-phenyl-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
3-(4-Nitrophényl)-1-phényl-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-(4-NITROPHENYL)-1-PHENYLPYRAZOLE-4-CARBONITRILE

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

ZINC00618908 [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: 525.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.5±27.3 °C
Index of Refraction: 1.672
Molar Refractivity: 83.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 266.99
ACD/KOC (pH 5.5): 1898.85
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 266.99
ACD/KOC (pH 7.4): 1898.85
Polar Surface Area: 87 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 222.3±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-017  (Modified Grain method)
    Subcooled liquid VP: 1.26E-014 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):  1712
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.925E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -21.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0440
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0099
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3377
 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):  1.68E-012 Pa (1.26E-014 mm Hg)
  Log Koa (Koawin est  ): 22.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+006 
       Octanol/air (Koa) model:  3.1E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3959 E-12 cm3/molecule-sec
      Half-Life =     1.672 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6934
      Log Koc:  3.841 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.167E+019  hours   (3.82E+018 days)
    Half-Life from Model Lake :     1E+021  hours   (4.167E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       2e-008          40.1         1000       
   Water     42.9            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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