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ChemSpider 2D Image | 1-[3-(4-Bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-phenoxyethanone | C18H14BrF3N2O3

1-[3-(4-Bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-phenoxyethanone

  • Molecular FormulaC18H14BrF3N2O3
  • Average mass443.215 Da
  • Monoisotopic mass442.013977 Da
  • ChemSpider ID2144199

More details:

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

1-[3-(4-Bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-phenoxyethanone [ACD/IUPAC Name]
1-[3-(4-Bromophényl)-5-hydroxy-5-(trifluorométhyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-phénoxyéthanone [French] [ACD/IUPAC Name]
1-[3-(4-Bromphenyl)-5-hydroxy-5-(trifluormethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-phenoxyethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[3-(4-bromophenyl)-4,5-dihydro-5-hydroxy-5-(trifluoromethyl)-1H-pyrazol-1-yl]-2-phenoxy- [ACD/Index Name]
1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
3-(4-bromophenyl)-1-(phenoxyacetyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
375362-06-4 [RN]
AC1MFBQS
AGN-PC-0K4AMK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_007471 [DBID]
EU-0075493 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 508.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 261.4±32.9 °C
    Index of Refraction: 1.589
    Molar Refractivity: 96.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 169.83
    ACD/KOC (pH 5.5): 1373.47
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 165.72
    ACD/KOC (pH 7.4): 1340.23
    Polar Surface Area: 62 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 285.3±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-012  (Modified Grain method)
    Subcooled liquid VP: 6.91E-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):  0.3463
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.494E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -10.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0182
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3225  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7089  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0184
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0548
 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):  9.21E-008 Pa (6.91E-010 mm Hg)
  Log Koa (Koawin est  ): 15.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.6 
       Octanol/air (Koa) model:  415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1835 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.908E+004
      Log Koc:  4.281 

 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 = 2.615 (BCF = 412)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.265E+009  hours   (1.777E+008 days)
    Half-Life from Model Lake : 4.653E+010  hours   (1.939E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.000801        8.51         1000       
   Water     3.79            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.53            3.89e+004    0          
     Persistence Time: 8.3e+003 hr

    Click to predict properties on the Chemicalize site


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