ChemSpider 2D Image | 4-[4-(Trifluoromethyl)phenyl]-4-piperidinol | C12H14F3NO

4-[4-(Trifluoromethyl)phenyl]-4-piperidinol

  • Molecular FormulaC12H14F3NO
  • Average mass245.241 Da
  • Monoisotopic mass245.102753 Da
  • ChemSpider ID13217719

More details:

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

39757-71-6 [RN]
4-[4-(Trifluormethyl)phenyl]-4-piperidinol [German] [ACD/IUPAC Name]
4-[4-(Trifluoromethyl)phenyl]-4-piperidinol [ACD/IUPAC Name]
4-[4-(Trifluorométhyl)phényl]-4-pipéridinol [French] [ACD/IUPAC Name]
4-[4-(Trifluoromethyl)phenyl]piperidin-4-ol
4-Piperidinol, 4-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
[39757-71-6] [RN]
4-(4-(trifluoromethyl)phenyl)piperidin-4-ol
4-(4-trifluoromethylphenyl)piperidin-4-ol
4-(4-Trifluoromethyl-phenyl)-piperidin-4-ol
More...

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

MFCD08146665 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 326.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 151.3±27.9 °C
    Index of Refraction: 1.498
    Molar Refractivity: 57.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): -1.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.38
    Polar Surface Area: 32 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 195.6±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-005  (Modified Grain method)
    Subcooled liquid VP: 8.18E-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):  2873
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8080.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.820E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -7.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0803
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9566  (months      )
   Biowin4 (Primary Survey Model) :   3.1093  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2473
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1826
 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):  0.0109 Pa (8.18E-005 mm Hg)
  Log Koa (Koawin est  ): 10.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  0.0026 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00984 
       Mackay model           :  0.0215 
       Octanol/air (Koa) model:  0.172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1025 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1163
      Log Koc:  3.066 

 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 = 1.058 (BCF = 11.43)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.084E+006  hours   (8.683E+004 days)
    Half-Life from Model Lake : 2.273E+007  hours   (9.472E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.00277         8.25         1000       
   Water     17.8            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

    Click to predict properties on the Chemicalize site


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