ChemSpider 2D Image | 2,2,2-Trifluoro-1-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone | C11H9F3N2O

2,2,2-Trifluoro-1-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone

  • Molecular FormulaC11H9F3N2O
  • Average mass242.197 Da
  • Monoisotopic mass242.066696 Da
  • ChemSpider ID1249620

More details:

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

2,2,2-Trifluor-1-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanon [German] [ACD/IUPAC Name]
2,2,2-Trifluoro-1-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone [ACD/IUPAC Name]
2,2,2-Trifluoro-1-(3-phényl-4,5-dihydro-1H-pyrazol-1-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4,5-dihydro-3-phenyl-1H-pyrazol-1-yl)-2,2,2-trifluoro- [ACD/Index Name]
2,2,2-trifluoro-1-(3-phenyl(2-pyrazolinyl))ethan-1-one
2,2,2-Trifluoro-1-(3-phenyl-4,5-dihydro-pyrazol-1-yl)-ethanone
2,2,2-trifluoro-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
3-phenyl-1-(trifluoroacetyl)-4,5-dihydro-1H-pyrazole
704873-41-6 [RN]
AC1LU3KO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3682/0156177 [DBID]
ZINC01443406 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 257.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±3.0 kJ/mol
    Flash Point: 109.7±30.1 °C
    Index of Refraction: 1.538
    Molar Refractivity: 56.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.75
    ACD/KOC (pH 5.5): 250.36
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.75
    ACD/KOC (pH 7.4): 250.36
    Polar Surface Area: 33 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 37.5±7.0 dyne/cm
    Molar Volume: 179.6±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000158  (Modified Grain method)
    Subcooled liquid VP: 0.000852 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):  49.26
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.022E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -6.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2399
   Biowin2 (Non-Linear Model)     :   0.0134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1730  (months      )
   Biowin4 (Primary Survey Model) :   3.2288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1243
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3371
 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):  0.114 Pa (0.000852 mm Hg)
  Log Koa (Koawin est  ): 9.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E-005 
       Octanol/air (Koa) model:  0.000381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000953 
       Mackay model           :  0.00211 
       Octanol/air (Koa) model:  0.0296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2146 E-12 cm3/molecule-sec
      Half-Life =     1.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8557
      Log Koc:  3.932 

 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 = 1.756 (BCF = 57.08)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.734E+004  hours   (1556 days)
    Half-Life from Model Lake : 4.075E+005  hours   (1.698E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.1             31.2         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.427           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


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