ChemSpider 2D Image | [5-Hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl][2-(1H-pyrrol-1-yl)phenyl]methanone | C16H14F3N3O2

[5-Hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl][2-(1H-pyrrol-1-yl)phenyl]methanone

  • Molecular FormulaC16H14F3N3O2
  • Average mass337.297 Da
  • Monoisotopic mass337.103821 Da
  • ChemSpider ID3952827

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

[5-Hydroxy-3-methyl-5-(trifluormethyl)-4,5-dihydro-1H-pyrazol-1-yl][2-(1H-pyrrol-1-yl)phenyl]methanon [German] [ACD/IUPAC Name]
[5-Hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl][2-(1H-pyrrol-1-yl)phenyl]methanone [ACD/IUPAC Name]
[5-Hydroxy-3-méthyl-5-(trifluorométhyl)-4,5-dihydro-1H-pyrazol-1-yl][2-(1H-pyrrol-1-yl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4,5-dihydro-5-hydroxy-3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl][2-(1H-pyrrol-1-yl)phenyl]- [ACD/Index Name]
(5-Hydroxy-3-methyl-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-(2-pyrrol-1-yl-phenyl)-methanone
[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyrrol-1-ylphenyl)methanone
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyrrol-1-ylphenyl)methanone
3-methyl-1-[2-(1H-pyrrol-1-yl)benzoyl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
5-hydroxy-3-methyl-5-(trifluoromethyl)(2-pyrazolinyl) 2-pyrrolylphenyl ketone
5-METHYL-2-[2-(PYRROL-1-YL)BENZOYL]-3-(TRIFLUOROMETHYL)-4H-PYRAZOL-3-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000698596 [DBID]
SMR000228099 [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: 456.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 229.9±31.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 81.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.61
    ACD/KOC (pH 5.5): 303.49
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.04
    ACD/KOC (pH 7.4): 295.14
    Polar Surface Area: 58 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 44.4±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-010  (Modified Grain method)
    Subcooled liquid VP: 1.56E-008 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):  7.474
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.096E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -13.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1174
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7287  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9332  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0857
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4612
 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):  2.08E-006 Pa (1.56E-008 mm Hg)
  Log Koa (Koawin est  ): 17.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44 
       Octanol/air (Koa) model:  4.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1891 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5693
      Log Koc:  3.755 

 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 = 2.000 (BCF = 100.1)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.278E+012  hours   (9.492E+010 days)
    Half-Life from Model Lake : 2.485E+013  hours   (1.036E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       6.02e-008       2.21         1000       
   Water     4.79            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.535           3.89e+004    0          
     Persistence Time: 7.59e+003 hr

    Click to predict properties on the Chemicalize site


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