ChemSpider 2D Image | 1-(4-Trifluoromethylphenyl)piperidin-4-ol | C12H14F3NO

1-(4-Trifluoromethylphenyl)piperidin-4-ol

  • Molecular FormulaC12H14F3NO
  • Average mass245.241 Da
  • Monoisotopic mass245.102753 Da
  • ChemSpider ID13889138

More details:






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

1-(4-Trifluoromethylphenyl)piperidin-4-ol
1-[4-(Trifluormethyl)phenyl]-4-piperidinol [German] [ACD/IUPAC Name]
1-[4-(Trifluoromethyl)phenyl]-4-piperidinol [ACD/IUPAC Name]
1-[4-(Trifluorométhyl)phényl]-4-pipéridinol [French] [ACD/IUPAC Name]
1-[4-(trifluoromethyl)phenyl]piperidin-4-ol
4-Piperidinol, 1-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
4-Piperidinol,1-[4-(trifluoromethyl)phenyl]-
681508-70-3 [RN]
MFCD05864752 [MDL number]
(2Z,2'Z)-4,4'-(1,3-phenylenebis(azanediyl))bis(4-oxobut-2-enoic acid)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14713]
    • Safety:

      20/21/22 Novochemy [NC-14713]
      20/21/36/37/39 Novochemy [NC-14713]
      GHS07; GHS09 Novochemy [NC-14713]
      H304; H332 Novochemy [NC-14713]
      IRRITANT Matrix Scientific 071783
      P332+P313; P305+P351+P338 Novochemy [NC-14713]
      R22 Novochemy [NC-14713]
      Warning Novochemy [NC-14713]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 334.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 156.0±27.9 °C
Index of Refraction: 1.512
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.44
ACD/KOC (pH 5.5): 655.43
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.50
ACD/KOC (pH 7.4): 656.11
Polar Surface Area: 23 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 192.2±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000124 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):  75.1
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1245.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.366E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -5.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0638
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0494  (months      )
   Biowin4 (Primary Survey Model) :   3.0610  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2352
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9283
 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):  0.0165 Pa (0.000124 mm Hg)
  Log Koa (Koawin est  ): 8.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  0.000195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00651 
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.0154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0645 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.1
      Log Koc:  2.314 

 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 = 1.576 (BCF = 37.69)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.263E+004  hours   (1360 days)
    Half-Life from Model Lake : 3.561E+005  hours   (1.484E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.37  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.0658          4.01         1000       
   Water     14              1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.318           1.3e+004     0          
     Persistence Time: 1.87e+003 hr




                    

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