ChemSpider 2D Image | 3-methyl-1-phenyl-4-trifluoroacetyl-5-pyrazolone | C12H9F3N2O2

3-methyl-1-phenyl-4-trifluoroacetyl-5-pyrazolone

  • Molecular FormulaC12H9F3N2O2
  • Average mass270.207 Da
  • Monoisotopic mass270.061615 Da
  • ChemSpider ID683480

More details:

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

1691-93-6 [RN]
3H-Pyrazol-3-one, 1,2-dihydro-5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)- [ACD/Index Name]
3-methyl-1-phenyl-4-trifluoroacetyl-5-pyrazolone
5-Méthyl-2-phényl-4-(2,2,2-trifluoroacétyl)-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
5-Methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3(2H)-one
5-Methyl-2-phenyl-4-(trifluoracetyl)-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
5-Methyl-2-phenyl-4-(trifluoroacetyl)-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
1-phenyl-3-methyl-4-trifluoroacetyl-5-pyrazolone
3H-PYRAZOL-3-ONE, 1,2-DIHYDRO-5-METHYL-2-PHENYL-4-(TRIFLUOROACETYL)-
4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00341444 [DBID]
BIM-0019913.P001 [DBID]
CBMicro_020057 [DBID]
MFCD00143378 [DBID]
ZINC04672616 [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: 291.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 130.0±30.1 °C
Index of Refraction: 1.525
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.19
ACD/KOC (pH 5.5): 472.05
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.19
ACD/KOC (pH 7.4): 472.05
Polar Surface Area: 49 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 193.4±3.0 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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-006  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  2314
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.936E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -10.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.434
      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)    :  -0.2533
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1057
 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):  0.00348 Pa (2.61E-005 mm Hg)
  Log Koa (Koawin est  ): 11.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000862 
       Octanol/air (Koa) model:  0.0667 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0302 
       Mackay model           :  0.0645 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3425 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.849 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  225.6
      Log Koc:  2.353 

 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 = 0.108 (BCF = 1.283)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.529E+008  hours   (3.97E+007 days)
    Half-Life from Model Lake :  1.04E+010  hours   (4.331E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.1e-005        5.84         1000       
   Water     42.6            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

Click to predict properties on the Chemicalize site


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