ChemSpider 2D Image | N-[4-(2-Pyridinyl)-1-piperazinyl]-1-[2-(trifluoromethyl)phenyl]methanimine | C17H17F3N4

N-[4-(2-Pyridinyl)-1-piperazinyl]-1-[2-(trifluoromethyl)phenyl]methanimine

  • Molecular FormulaC17H17F3N4
  • Average mass334.339 Da
  • Monoisotopic mass334.140533 Da
  • ChemSpider ID581658

More details:

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

1-Piperazinamine, 4-(2-pyridinyl)-N-[[2-(trifluoromethyl)phenyl]methylene]- [ACD/Index Name]
N-[4-(2-Pyridinyl)-1-piperazinyl]-1-[2-(trifluormethyl)phenyl]methanimin [German] [ACD/IUPAC Name]
N-[4-(2-Pyridinyl)-1-piperazinyl]-1-[2-(trifluoromethyl)phenyl]methanimine [ACD/IUPAC Name]
N-[4-(2-Pyridinyl)-1-pipérazinyl]-1-[2-(trifluorométhyl)phényl]méthanimine [French] [ACD/IUPAC Name]
4-(2-pyridinyl)-N-[2-(trifluoromethyl)benzylidene]-1-piperazinamine
4-{(1Z)-2-[2-(trifluoromethyl)phenyl]-1-azavinyl}-1-(2-pyridyl)piperazine

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

BIM-0033268.P001 [DBID]
CBMicro_033200 [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: 479.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.9±28.7 °C
Index of Refraction: 1.572
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.22
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 16.23
ACD/KOC (pH 7.4): 127.14
Polar Surface Area: 32 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 40.3±7.0 dyne/cm
Molar Volume: 265.8±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  4.835
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1794.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.770E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -8.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2919
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4784  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2138
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8081
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 12.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  1.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.4159 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.051E+005
      Log Koc:  5.484 

 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 = 2.187 (BCF = 153.7)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.851E+007  hours   (1.605E+006 days)
    Half-Life from Model Lake : 4.201E+008  hours   (1.75E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       5.13e-005       3.5          1000       
   Water     4.35            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.949           3.89e+004    0          
     Persistence Time: 7.88e+003 hr

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