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Search term: MF = 'C_{16}H_{16}F_{3}N_{5}O_{2}'
ChemSpider 2D Image | 1-{2-Oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-5-(trifluoromethyl)-2(1H)-pyridinone | C16H16F3N5O2

1-{2-Oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-5-(trifluoromethyl)-2(1H)-pyridinone

  • Molecular FormulaC16H16F3N5O2
  • Average mass367.326 Da
  • Monoisotopic mass367.125610 Da
  • ChemSpider ID6517338

More details:

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

1-{2-Oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-5-(trifluormethyl)-2(1H)-pyridinon [German] [ACD/IUPAC Name]
1-{2-Oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-5-(trifluoromethyl)-2(1H)-pyridinone [ACD/IUPAC Name]
1-{2-Oxo-2-[4-(2-pyrimidinyl)-1-pipérazinyl]éthyl}-5-(trifluorométhyl)-2(1H)-pyridinone [French] [ACD/IUPAC Name]
2(1H)-Pyridinone, 1-[2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl]-5-(trifluoromethyl)- [ACD/Index Name]
1-{2-OXO-2-[4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL]ETHYL}-5-(TRIFLUOROMETHYL)PYRIDIN-2-ONE

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

ZINC07086138 [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: 567.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.7±32.9 °C
Index of Refraction: 1.566
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.77
ACD/KOC (pH 5.5): 49.34
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.18
ACD/KOC (pH 7.4): 60.76
Polar Surface Area: 70 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 258.1±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-010  (Modified Grain method)
    Subcooled liquid VP: 5.74E-008 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):  967.9
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.411E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -9.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2673
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5112  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0114
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3354
 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):  7.65E-006 Pa (5.74E-008 mm Hg)
  Log Koa (Koawin est  ): 10.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.392 
       Octanol/air (Koa) model:  0.00426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.2718 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.579 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1192
      Log Koc:  3.076 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+008  hours   (5.017E+006 days)
    Half-Life from Model Lake : 1.313E+009  hours   (5.473E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00169         2.89         1000       
   Water     49.3            4.32e+003    1000       
   Soil      50.6            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.62e+003 hr

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