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Search term: MF = 'C_{15}H_{11}FN_{2}O'
ChemSpider 2D Image | 2,4-Dihydro-5-(4-fluorophenyl)-2-phenyl-3H-pyrazol-3-one | C15H11FN2O

2,4-Dihydro-5-(4-fluorophenyl)-2-phenyl-3H-pyrazol-3-one

  • Molecular FormulaC15H11FN2O
  • Average mass254.259 Da
  • Monoisotopic mass254.085541 Da
  • ChemSpider ID10509004

More details:

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

2,4-Dihydro-5-(4-fluorophenyl)-2-phenyl-3H-pyrazol-3-one
3H-Pyrazol-3-one, 5-(4-fluorophenyl)-2,4-dihydro-2-phenyl- [ACD/Index Name]
5-(4-Fluorophenyl)-2,4-dihydro-2-phenyl-3H-pyrazol-3-one
5-(4-Fluorophenyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
5-(4-Fluorophényl)-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
5-(4-Fluorphenyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
575455-54-8 [RN]
74840-02-1 [RN]
[575455-54-8] [RN]
5-(4-FLUOROPHENYL)-2-PHENYL-4H-PYRAZOL-3-ONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 364.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.5±28.4 °C
Index of Refraction: 1.620
Molar Refractivity: 71.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.21
ACD/KOC (pH 5.5): 766.70
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.23
ACD/KOC (pH 7.4): 766.87
Polar Surface Area: 33 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 204.3±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-007  (Modified Grain method)
    Subcooled liquid VP: 7.71E-006 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):  8.954
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0554
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0668
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0754
 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):  0.00103 Pa (7.71E-006 mm Hg)
  Log Koa (Koawin est  ): 10.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00292 
       Octanol/air (Koa) model:  0.00895 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0954 
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  0.417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8980 E-12 cm3/molecule-sec
      Half-Life =     0.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5883
      Log Koc:  3.770 

 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 = 2.364 (BCF = 231.2)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.459E+005  hours   (6078 days)
    Half-Life from Model Lake : 1.592E+006  hours   (6.631E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.047           16.1         1000       
   Water     11.5            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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