ChemSpider 2D Image | 2-(4-Nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one | C15H11N3O3

2-(4-Nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID2106839

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

2-(4-Nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
2-(4-Nitrophenyl)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
2-(4-Nitrophényl)-5-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
2,4-Dihydro-2-(4-nitrophenyl)-5-phenyl-3H-pyrazol-3-one
3H-Pyrazol-3-one, 2,4-dihydro-2-(4-nitrophenyl)-5-phenyl- [ACD/Index Name]
5122-36-1 [RN]
1-{4-nitrophenyl}-3-phenyl-1H-pyrazol-5-ol
2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one
4,6-DIAMONO-5-(FORMYLAMINO)PYRIMIDNE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04438263 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 464.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.8±29.3 °C
    Index of Refraction: 1.674
    Molar Refractivity: 77.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.92
    ACD/KOC (pH 5.5): 442.74
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.92
    ACD/KOC (pH 7.4): 442.74
    Polar Surface Area: 78 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 59.5±7.0 dyne/cm
    Molar Volume: 206.7±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) =  3.60
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  459.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.75E-009  (Modified Grain method)
        Subcooled liquid VP: 2.82E-007 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):  5.446
           log Kow used: 3.60 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.2659 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.16E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.228E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.60  (KowWin est)
      Log Kaw used:  -9.054  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.654
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4367
       Biowin2 (Non-Linear Model)     :   0.1551
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4300  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3384  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2185
       Biowin6 (MITI Non-Linear Model):   0.0013
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1387
     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):  3.76E-005 Pa (2.82E-007 mm Hg)
      Log Koa (Koawin est  ): 12.654
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0798 
           Octanol/air (Koa) model:  1.11 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.742 
           Mackay model           :  0.865 
           Octanol/air (Koa) model:  0.989 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   6.3990 E-12 cm3/molecule-sec
          Half-Life =     1.672 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    20.058 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6300
          Log Koc:  3.799 
    
     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 = 2.069 (BCF = 117.3)
           log Kow used: 3.60 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.546E+007  hours   (1.894E+006 days)
        Half-Life from Model Lake : 4.959E+008  hours   (2.066E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              15.51  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    15.31  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       0.000805        40.1         1000       
       Water     11.5            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  1.05            8.1e+003     0          
         Persistence Time: 1.85e+003 hr
    
    
    
    
                        

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