ChemSpider 2D Image | 1-Phenoxy-3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-2-propanol | C20H23F3N2O2

1-Phenoxy-3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-2-propanol

  • Molecular FormulaC20H23F3N2O2
  • Average mass380.404 Da
  • Monoisotopic mass380.171173 Da
  • ChemSpider ID11898447

More details:

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

1-Phenoxy-3-{4-[3-(trifluormethyl)phenyl]-1-piperazinyl}-2-propanol [German] [ACD/IUPAC Name]
1-Phenoxy-3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-2-propanol [ACD/IUPAC Name]
1-Phénoxy-3-{4-[3-(trifluorométhyl)phényl]-1-pipérazinyl}-2-propanol [French] [ACD/IUPAC Name]
1-Phenoxy-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-2-ol
1-Piperazineethanol, α-(phenoxymethyl)-4-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
1-Phenoxy-3-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-propan-2-ol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 267.8±30.1 °C
Index of Refraction: 1.543
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 38.86
ACD/KOC (pH 5.5): 236.42
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 406.38
ACD/KOC (pH 7.4): 2472.10
Polar Surface Area: 36 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 306.6±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-010  (Modified Grain method)
    Subcooled liquid VP: 1.63E-008 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):  51.06
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.921E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -11.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0542
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4598  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6600  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0203
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2375
 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):  2.17E-006 Pa (1.63E-008 mm Hg)
  Log Koa (Koawin est  ): 15.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38 
       Octanol/air (Koa) model:  250 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5224 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8512
      Log Koc:  3.930 

 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 = 1.271 (BCF = 18.66)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.894E+010  hours   (7.891E+008 days)
    Half-Life from Model Lake : 2.066E+011  hours   (8.608E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       7.47e-006       2.24         1000       
   Water     5.07            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.417           3.89e+004    0          
     Persistence Time: 7.42e+003 hr

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