ChemSpider 2D Image | 1-Phenyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine | C16H16F3N3

1-Phenyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

  • Molecular FormulaC16H16F3N3
  • Average mass307.314 Da
  • Monoisotopic mass307.129639 Da
  • ChemSpider ID2202014

More details:

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

1-Phenyl-4-[5-(trifluormethyl)-2-pyridinyl]piperazin [German] [ACD/IUPAC Name]
1-Phenyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine [ACD/IUPAC Name]
1-Phényl-4-[5-(trifluorométhyl)-2-pyridinyl]pipérazine [French] [ACD/IUPAC Name]
1-Phenyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine
Piperazine, 1-phenyl-4-[5-(trifluoromethyl)-2-pyridinyl]- [ACD/Index Name]
1-phenyl-4-(5-(trifluoromethyl)pyridin-2-yl)piperazine
385404-01-3 [RN]
4-phenyl-1-[5-(trifluoromethyl)(2-pyridyl)]piperazine
MFCD01936531 [MDL number]

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

IFLab1_003905 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 427.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.6±28.7 °C
    Index of Refraction: 1.549
    Molar Refractivity: 77.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 92.14
    ACD/KOC (pH 5.5): 539.58
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 500.91
    ACD/KOC (pH 7.4): 2933.23
    Polar Surface Area: 19 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 243.7±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-006  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  2.348
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.041E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -7.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3562
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3053  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5401  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2085
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6979
 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):  0.00933 Pa (7E-005 mm Hg)
  Log Koa (Koawin est  ): 11.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  0.181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.8807 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.969E+004
      Log Koc:  4.953 

 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 = 2.614 (BCF = 411.2)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.548E+006  hours   (6.45E+004 days)
    Half-Life from Model Lake : 1.689E+007  hours   (7.037E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00101         1.32         1000       
   Water     3.95            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.67            3.89e+004    0          
     Persistence Time: 7.89e+003 hr

    Click to predict properties on the Chemicalize site


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