ChemSpider 2D Image | 1-Hexyl-4-[3-(trifluoromethyl)phenyl]piperazine | C17H25F3N2

1-Hexyl-4-[3-(trifluoromethyl)phenyl]piperazine

  • Molecular FormulaC17H25F3N2
  • Average mass314.389 Da
  • Monoisotopic mass314.196991 Da
  • ChemSpider ID2565256

More details:

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

1-Hexyl-4-[3-(trifluormethyl)phenyl]piperazin [German] [ACD/IUPAC Name]
1-Hexyl-4-[3-(trifluoromethyl)phenyl]piperazine [ACD/IUPAC Name]
1-Hexyl-4-[3-(trifluorométhyl)phényl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-hexyl-4-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
743399-07-7 [RN]
MFCD05669199 [MDL number]
MS-0534

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

Density: 1.1±0.1 g/cm3
Boiling Point: 370.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.5±27.9 °C
Index of Refraction: 1.484
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 35.63
ACD/KOC (pH 5.5): 112.75
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 1647.66
ACD/KOC (pH 7.4): 5214.21
Polar Surface Area: 6 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 289.9±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00021 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):  3.928
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.780E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -4.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2246
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7802  (months      )
   Biowin4 (Primary Survey Model) :   2.8128  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0185
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4427
 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):  0.028 Pa (0.00021 mm Hg)
  Log Koa (Koawin est  ): 9.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  0.000998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00386 
       Mackay model           :  0.0085 
       Octanol/air (Koa) model:  0.0739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.1533 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.46E+004
      Log Koc:  4.810 

 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 = 3.284 (BCF = 1923)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1167  hours   (48.62 days)
    Half-Life from Model Lake : 1.288E+004  hours   (536.6 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.06            3.16         1000       
   Water     7.7             1.44e+003    1000       
   Soil      58.4            2.88e+003    1000       
   Sediment  33.9            1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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