ChemSpider 2D Image | PAPP | C19H22F3N3

PAPP

  • Molecular FormulaC19H22F3N3
  • Average mass349.393 Da
  • Monoisotopic mass349.176575 Da
  • ChemSpider ID108775

More details:

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

1814-64-8 [RN]
4-(2-{4-[3-(Trifluormethyl)phenyl]-1-piperazinyl}ethyl)anilin [German] [ACD/IUPAC Name]
4-(2-{4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}ethyl)aniline [ACD/IUPAC Name]
4-(2-{4-[3-(Trifluorométhyl)phényl]-1-pipérazinyl}éthyl)aniline [French] [ACD/IUPAC Name]
4-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)aniline
4-[2-[4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl]ethyl]benzeneamine
4-[2-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline
Benzenamine, 4-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]- [ACD/Index Name]
LY-165,163
MFCD00055098
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8HAJ699EWG [DBID]
LY-165163 [DBID]
AIDS156674 [DBID]
AIDS-156674 [DBID]
EU-0101132 [DBID]
Lopac-S-009 [DBID]
LY 165163 [DBID]
NCGC00015907-01 [DBID]
nchembio873-comp14 [DBID]
NCI60_009079 [DBID]
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  • Miscellaneous

    • Chemical Class:

      A N-arylpiperazine that is piperazine susbtituted by 2-(4-aminophenyl)ethyl and 3-(trifluoromethyl)phenyl groups at positions 1 and 4, respectively. It is a selective 5-HT1A serotonin receptor agonist and 5-HT1D serotonin receptor antagonist. ChEBI CHEBI:92250
      Serotonin EU-OpenScreen [S-009]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 464.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 234.5±28.7 °C
Index of Refraction: 1.562
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 4.78
ACD/KOC (pH 5.5): 32.04
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 180.19
ACD/KOC (pH 7.4): 1207.42
Polar Surface Area: 33 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 286.8±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-008  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  37.8
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.966E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -9.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5288
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1947  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3163  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4642
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9307
 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):  0.000324 Pa (2.43E-006 mm Hg)
  Log Koa (Koawin est  ): 13.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00926 
       Octanol/air (Koa) model:  4.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.426 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.8943 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.637E+005
      Log Koc:  5.561 

 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 = 2.209 (BCF = 161.7)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.338E+008  hours   (5.575E+006 days)
    Half-Life from Model Lake :  1.46E+009  hours   (6.081E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       2.03e-005       1.23         1000       
   Water     4.31            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 7.91e+003 hr

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