ChemSpider 2D Image | 1-[5-HYDROXY-3-(PYRIDIN-4-YL)-5-(TRIFLUOROMETHYL)-4H-PYRAZOL-1-YL]-2-PHENYLETHANONE | C17H14F3N3O2

1-[5-HYDROXY-3-(PYRIDIN-4-YL)-5-(TRIFLUOROMETHYL)-4H-PYRAZOL-1-YL]-2-PHENYLETHANONE

  • Molecular FormulaC17H14F3N3O2
  • Average mass349.307 Da
  • Monoisotopic mass349.103821 Da
  • ChemSpider ID2144404

More details:

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

1-[5-Hydroxy-3-(4-pyridinyl)-5-(trifluormethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-phenylethanon [German] [ACD/IUPAC Name]
1-[5-Hydroxy-3-(4-pyridinyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-phenylethanone [ACD/IUPAC Name]
1-[5-Hydroxy-3-(4-pyridinyl)-5-(trifluorométhyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-phényléthanone [French] [ACD/IUPAC Name]
1-[5-Hydroxy-3-(pyridin-4-yl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-phenylethan-1-one
1-[5-hydroxy-3-(pyridin-4-yl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-phenylethanone
1-[5-HYDROXY-3-(PYRIDIN-4-YL)-5-(TRIFLUOROMETHYL)-4H-PYRAZOL-1-YL]-2-PHENYLETHANONE
Ethanone, 1-[4,5-dihydro-5-hydroxy-3-(4-pyridinyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-2-phenyl- [ACD/Index Name]
1-(5-Hydroxy-3-pyridin-4-yl-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-2-phenyl-ethanone
1-(phenylacetyl)-3-(4-pyridinyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
1-[5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
More...

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

BAS 04299568 [DBID]
BIM-0049312.P001 [DBID]
CBMicro_049293 [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: 475.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 241.4±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 85.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): 1.20
    ACD/BCF (pH 5.5): 3.97
    ACD/KOC (pH 5.5): 74.88
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.35
    ACD/KOC (pH 7.4): 157.23
    Polar Surface Area: 66 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 254.9±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-010  (Modified Grain method)
    Subcooled liquid VP: 9.2E-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):  31.37
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  664.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.769E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -12.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0949
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4351  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2028
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2604
 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):  1.23E-006 Pa (9.2E-009 mm Hg)
  Log Koa (Koawin est  ): 15.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45 
       Octanol/air (Koa) model:  1.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2947 E-12 cm3/molecule-sec
      Half-Life =     1.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.809E+004
      Log Koc:  4.449 

 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 = 1.374 (BCF = 23.63)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.377E+011  hours   (1.824E+010 days)
    Half-Life from Model Lake : 4.775E+012  hours   (1.99E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       7.63e-007       27.6         1000       
   Water     9.62            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  0.129           3.89e+004    0          
     Persistence Time: 5.43e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement