ChemSpider 2D Image | (4-Benzyl-piperazin-1-yl)-(2-trifluoromethyl-benzylidene)-amine | C19H20F3N3

(4-Benzyl-piperazin-1-yl)-(2-trifluoromethyl-benzylidene)-amine

  • Molecular FormulaC19H20F3N3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5270239

  • Double-bond stereo - Double-bond stereo

More details:

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

(4-Benzyl-piperazin-1-yl)-(2-trifluoromethyl-benzylidene)-amine
(E)-N-(4-Benzyl-1-piperazinyl)-1-[2-(trifluormethyl)phenyl]methanimin [German] [ACD/IUPAC Name]
(E)-N-(4-Benzyl-1-piperazinyl)-1-[2-(trifluoromethyl)phenyl]methanimine [ACD/IUPAC Name]
(E)-N-(4-Benzyl-1-pipérazinyl)-1-[2-(trifluorométhyl)phényl]méthanimine [French] [ACD/IUPAC Name]
1-Piperazinamine, 4-(phenylmethyl)-N-[(1E)-[2-(trifluoromethyl)phenyl]methylene]- [ACD/Index Name]
(E)-N-(4-benzylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]methanimine
304908-87-0 [RN]
4-Benzyl-N-{(E)-[2-(trifluoromethyl)phenyl]methylene}piperazin-1-amine
N-(4-BENZYLPIPERAZIN-1-YL)-1-[2-(TRIFLUOROMETHYL)PHENYL]METHANIMINE

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  3.175
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.070E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -7.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0154
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6857  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7890  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2666
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3338
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 11.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.061 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.83 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1372 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.478E+006
      Log Koc:  6.394 

 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 = 2.281 (BCF = 190.9)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.493E+006  hours   (6.22E+004 days)
    Half-Life from Model Lake : 1.629E+007  hours   (6.786E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.00132         4.34         1000       
   Water     4.27            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.29            3.89e+004    0          
     Persistence Time: 7.81e+003 hr

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