ChemSpider 2D Image | 1-[5-Hydroxy-3-methyl-5-(3-pyridinyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone | C17H16N4O4

1-[5-Hydroxy-3-methyl-5-(3-pyridinyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone

  • Molecular FormulaC17H16N4O4
  • Average mass340.333 Da
  • Monoisotopic mass340.117157 Da
  • ChemSpider ID2152780

More details:

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

1-[5-Hydroxy-3-methyl-5-(3-pyridinyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanon [German] [ACD/IUPAC Name]
1-[5-Hydroxy-3-methyl-5-(3-pyridinyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone [ACD/IUPAC Name]
1-[5-Hydroxy-3-méthyl-5-(3-pyridinyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-nitrophényl)éthanone [French] [ACD/IUPAC Name]
1-[5-hydroxy-3-methyl-5-(pyridin-3-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
Ethanone, 1-[4,5-dihydro-5-hydroxy-3-methyl-5-(3-pyridinyl)-1H-pyrazol-1-yl]-2-(4-nitrophenyl)- [ACD/Index Name]
1-(5-hydroxy-3-methyl-5-(3-pyridyl)(2-pyrazolinyl))-2-(4-nitrophenyl)ethan-1-one
1-(5-Hydroxy-3-methyl-5-pyridin-3-yl-4,5-dihydro-pyrazol-1-yl)-2-(4-nitro-phenyl)-ethanone
1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone
1-[5-HYDROXY-3-METHYL-5-(PYRIDIN-3-YL)-4H-PYRAZOL-1-YL]-2-(4-NITROPHENYL)ETHANONE
312520-26-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1986/0083495 [DBID]
EU-0052030 [DBID]
MLS000571701 [DBID]
SMR000193711 [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: 585.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 307.6±32.9 °C
    Index of Refraction: 1.664
    Molar Refractivity: 91.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.66
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.92
    ACD/KOC (pH 5.5): 53.79
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 2.16
    ACD/KOC (pH 7.4): 60.34
    Polar Surface Area: 112 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 60.5±7.0 dyne/cm
    Molar Volume: 245.3±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.81E-013  (Modified Grain method)
    Subcooled liquid VP: 1.07E-010 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):  46.9
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4171.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.367E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -16.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0034
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7763  (months      )
   Biowin4 (Primary Survey Model) :   3.0076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4237
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1560
 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):  1.43E-008 Pa (1.07E-010 mm Hg)
  Log Koa (Koawin est  ): 18.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  210 
       Octanol/air (Koa) model:  5.92E+005 
   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 =  20.2224 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.347 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    :  7298
      Log Koc:  3.863 

 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 = 0.913 (BCF = 8.186)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.641E+014  hours   (3.6E+013 days)
    Half-Life from Model Lake : 9.426E+015  hours   (3.928E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       1.01e-007       12.7         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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