ChemSpider 2D Image | 1-[5-hydroxy-3-methyl-5-(3-pyridinyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone | C18H19N3O2

1-[5-hydroxy-3-methyl-5-(3-pyridinyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone

  • Molecular FormulaC18H19N3O2
  • Average mass309.362 Da
  • Monoisotopic mass309.147736 Da
  • ChemSpider ID2377206

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-methylphenyl)ethanon [German] [ACD/IUPAC Name]
1-[5-Hydroxy-3-methyl-5-(3-pyridinyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone [ACD/IUPAC Name]
1-[5-Hydroxy-3-méthyl-5-(3-pyridinyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-méthylphényl)éthanone [French] [ACD/IUPAC Name]
1-[5-hydroxy-3-methyl-5-(3-pyridinyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone
Ethanone, 1-[4,5-dihydro-5-hydroxy-3-methyl-5-(3-pyridinyl)-1H-pyrazol-1-yl]-2-(4-methylphenyl)- [ACD/Index Name]
1-(5-hydroxy-3-methyl-5-(3-pyridyl)(2-pyrazolinyl))-2-(4-methylphenyl)ethan-1-one
1-(5-Hydroxy-3-methyl-5-pyridin-3-yl-4,5-dihydro-pyrazol-1-yl)-2-p-tolyl-ethanone
1-(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)-2-(4-methylphenyl)ethanone
1-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone
1-[5-hydroxy-3-methyl-5-(pyridin-3-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone
More...

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

A2022/0084854 [DBID]
AG-205/37159041 [DBID]
BAS 01003099 [DBID]
MLS000545200 [DBID]
SMR000163361 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 514.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 264.7±32.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 89.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.07
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 4.82
    ACD/KOC (pH 5.5): 103.78
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.41
    ACD/KOC (pH 7.4): 116.44
    Polar Surface Area: 66 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 255.2±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) =  2.82
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  463.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  195.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.75E-011  (Modified Grain method)
        Subcooled liquid VP: 2.34E-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):  41.89
           log Kow used: 2.82 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2812.4 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 :   3.51E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.644E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.82  (KowWin est)
      Log Kaw used:  -13.843  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.663
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3711
       Biowin2 (Non-Linear Model)     :   0.0268
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9395  (months      )
       Biowin4 (Primary Survey Model) :   3.0922  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1025
       Biowin6 (MITI Non-Linear Model):   0.0063
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3137
     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):  3.12E-007 Pa (2.34E-009 mm Hg)
      Log Koa (Koawin est  ): 16.663
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.62 
           Octanol/air (Koa) model:  1.13E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  25.9544 E-12 cm3/molecule-sec
          Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.945 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.025E+004
          Log Koc:  4.011 
    
     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 = 1.475 (BCF = 29.84)
           log Kow used: 2.82 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.934E+012  hours   (1.222E+011 days)
        Half-Life from Model Lake : 3.201E+013  hours   (1.334E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.42  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.31  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       9.11e-007       9.89         1000       
       Water     11.7            1.44e+003    1000       
       Soil      88.1            2.88e+003    1000       
       Sediment  0.194           1.3e+004     0          
         Persistence Time: 2.59e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement