ChemSpider 2D Image | 4-Morpholinyl[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone | C15H14F3N3O2

4-Morpholinyl[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone

  • Molecular FormulaC15H14F3N3O2
  • Average mass325.286 Da
  • Monoisotopic mass325.103821 Da
  • ChemSpider ID2048814

More details:

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

4-Morpholinyl[1-phenyl-5-(trifluormethyl)-1H-pyrazol-4-yl]methanon [German] [ACD/IUPAC Name]
4-Morpholinyl[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone [ACD/IUPAC Name]
4-Morpholinyl[1-phényl-5-(trifluorométhyl)-1H-pyrazol-4-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, 4-morpholinyl[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]- [ACD/Index Name]
4-[1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]morpholine
4-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine
956741-93-8 [RN]
MFCD03102680 [MDL number]
morpholino[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone

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

ZINC04050809 [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: 463.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.9±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 77.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.46
ACD/KOC (pH 5.5): 247.12
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.46
ACD/KOC (pH 7.4): 247.12
Polar Surface Area: 47 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 232.7±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-007  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  936.6
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  595.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.712E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -13.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0631
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9265  (months      )
   Biowin4 (Primary Survey Model) :   3.3046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0528
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8235
 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):  0.000529 Pa (3.97E-006 mm Hg)
  Log Koa (Koawin est  ): 14.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00567 
       Octanol/air (Koa) model:  51.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.312 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2588 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  609.7
      Log Koc:  2.785 

 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 = 0.173 (BCF = 1.491)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.683E+011  hours   (2.785E+010 days)
    Half-Life from Model Lake : 7.291E+012  hours   (3.038E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.06e-008       5.43         1000       
   Water     41.5            1.44e+003    1000       
   Soil      58.4            2.88e+003    1000       
   Sediment  0.0916          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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