ChemSpider 2D Image | 5969762 | C12H9F3N2O2

5969762

  • Molecular FormulaC12H9F3N2O2
  • Average mass270.207 Da
  • Monoisotopic mass270.061615 Da
  • ChemSpider ID528859

More details:






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

1691-93-6 [RN]
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)- [ACD/Index Name]
3-Methyl-1-phenyl-4-trifluoroacetyl-2-pyrazolin-5-one
5969762
5-Hydroxy-3-methyl-1-phenyl-4-trifluoroacetylpyrazole
5-Méthyl-2-phényl-4-(2,2,2-trifluoroacétyl)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
5-Methyl-2-phenyl-4-(trifluoracetyl)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
5-Methyl-2-phenyl-4-(trifluoroacetyl)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
Pyrazol-5(4H)-one, 4-trifluoroacetyl-3-methyl-1-phenyl-
3-methyl-1-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-5(4H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00143378 [DBID]
68752_FLUKA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 377.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 182.1±27.9 °C
Index of Refraction: 1.552
Molar Refractivity: 61.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.21
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 39.4±7.0 dyne/cm
Molar Volume: 192.1±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-006  (Modified Grain method)
    Subcooled liquid VP: 5.55E-005 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):  72.25
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.013E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -7.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2334
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0886  (months      )
   Biowin4 (Primary Survey Model) :   3.1662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1321
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1451
 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):  0.0074 Pa (5.55E-005 mm Hg)
  Log Koa (Koawin est  ): 10.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000405 
       Octanol/air (Koa) model:  0.00811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0144 
       Mackay model           :  0.0314 
       Octanol/air (Koa) model:  0.393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7098 E-12 cm3/molecule-sec
      Half-Life =     0.842 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  300.3
      Log Koc:  2.477 

 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 = 1.465 (BCF = 29.21)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+006  hours   (8.389E+004 days)
    Half-Life from Model Lake : 2.196E+007  hours   (9.152E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.00255         20.2         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.192           1.3e+004     0          
     Persistence Time: 2.58e+003 hr




                    

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