ChemSpider 2D Image | 1-(2-Trifluoromethylphenyl)-piperazine | C11H13F3N2


  • Molecular FormulaC11H13F3N2
  • Average mass230.230 Da
  • Monoisotopic mass230.103088 Da
  • ChemSpider ID2057946

More details:

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

1-[2-(Trifluormethyl)phenyl]piperazin [German] [ACD/IUPAC Name]
1-[2-(Trifluoromethyl)phenyl]piperazine [ACD/IUPAC Name]
1-[2-(Trifluorométhyl)phényl]pipérazine [French] [ACD/IUPAC Name]
264-514-9 [EINECS]
Piperazine, 1-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
1‐[2‐(trifluoromethyl)phenyl]piperazine hydrochloride (Hit 1)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 297.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 133.5±27.3 °C
Index of Refraction: 1.485
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 2.24
ACD/KOC (pH 7.4): 29.09
Polar Surface Area: 15 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 191.2±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00187  (Modified Grain method)
    Subcooled liquid VP: 0.0062 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):  2233
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5618.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.537E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -5.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0661
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9471  (months      )
   Biowin4 (Primary Survey Model) :   2.9964  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1396
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9233
 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):  0.827 Pa (0.0062 mm Hg)
  Log Koa (Koawin est  ): 7.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E-006 
       Octanol/air (Koa) model:  1.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000131 
       Mackay model           :  0.00029 
       Octanol/air (Koa) model:  0.00158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.1939 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2424
      Log Koc:  3.385 

 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 = 1.231 (BCF = 17)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9030  hours   (376.2 days)
    Half-Life from Model Lake : 9.863E+004  hours   (4110 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.104           3.56         1000       
   Water     19.8            1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  0.173           1.3e+004     0          
     Persistence Time: 1.43e+003 hr


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