ChemSpider 2D Image | 1-Phenyl-3-trifluoromethyl-2-pyrazolin-5-one | C10H7F3N2O

1-Phenyl-3-trifluoromethyl-2-pyrazolin-5-one

  • Molecular FormulaC10H7F3N2O
  • Average mass228.171 Da
  • Monoisotopic mass228.051041 Da
  • ChemSpider ID581557

More details:

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

1-Phenyl-3-(trifluoromethyl)-2-pyrazolin-5-one
1-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one
1-Phenyl-3-trifluoromethyl-2-pyrazolin-5-one
2-Phenyl-5-(trifluormethyl)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
2-Phenyl-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
2-Phényl-5-(trifluorométhyl)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
321-07-3 [RN]
3H-Pyrazol-3-one, 2,4-dihydro-2-phenyl-5-(trifluoromethyl)- [ACD/Index Name]
MFCD00051655 [MDL number]
[321-07-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge4_000200 [DBID]
ZINC00028402 [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: 278.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 122.3±27.3 °C
Index of Refraction: 1.543
Molar Refractivity: 51.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.20
ACD/KOC (pH 5.5): 360.40
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.20
ACD/KOC (pH 7.4): 360.40
Polar Surface Area: 33 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 38.0±7.0 dyne/cm
Molar Volume: 163.5±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000613 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):  89.15
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.987E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -4.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2466
   Biowin2 (Non-Linear Model)     :   0.0163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2040  (months      )
   Biowin4 (Primary Survey Model) :   3.2490  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1463
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4571
 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):  0.0817 Pa (0.000613 mm Hg)
  Log Koa (Koawin est  ): 7.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E-005 
       Octanol/air (Koa) model:  8.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00132 
       Mackay model           :  0.00293 
       Octanol/air (Koa) model:  0.000645 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9680 E-12 cm3/molecule-sec
      Half-Life =     0.825 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1032
      Log Koc:  3.014 

 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 = 1.593 (BCF = 39.17)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1247  hours   (51.97 days)
    Half-Life from Model Lake : 1.373E+004  hours   (572.2 days)

 Removal In Wastewater Treatment:
    Total removal:               5.56  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.439           19.8         1000       
   Water     15.9            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  0.379           1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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