ChemSpider 2D Image | 4-(4-Fluorophenyl)-4-piperidinol | C11H14FNO

4-(4-Fluorophenyl)-4-piperidinol

  • Molecular FormulaC11H14FNO
  • Average mass195.233 Da
  • Monoisotopic mass195.105942 Da
  • ChemSpider ID69906

More details:






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

223-431-8 [EINECS]
3888-65-1 [RN]
4-(4-Fluorophenyl)-4-hydroxy piperidine
4-(4-Fluorophenyl)-4-piperidinol [ACD/IUPAC Name]
4-(4-Fluorophényl)-4-pipéridinol [French] [ACD/IUPAC Name]
4-(4-fluorophenyl)piperidin-4-ol
4-(4-Fluorphenyl)-4-piperidinol [German] [ACD/IUPAC Name]
4-Piperidinol, 4-(4-fluorophenyl)- [ACD/Index Name]
(S)-2-(3-Fluorophenyl)pyrrolidine D-Tartrate
?4-(Fluorophenyl)-4-hydroxylpiperidinehydrochloride
More...

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

MFCD00023146 [DBID]
AE-641/30110032 [DBID]
AI3-62375 [DBID]
CCRIS 4693 [DBID]
NSC90449 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-23978]
    • Safety:

      20/21/22 Novochemy [NC-23978]
      20/21/36/37/39 Novochemy [NC-23978]
      26-37-60 Alfa Aesar H63892
      36/37/38 Alfa Aesar H63892
      GHS07; GHS09 Novochemy [NC-23978]
      H332; H403 Novochemy [NC-23978]
      IRRITANT Matrix Scientific 012457
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-23978]
      R52/53 Novochemy [NC-23978]
      Warning Novochemy [NC-23978]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 313.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 143.3±27.9 °C
Index of Refraction: 1.542
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -1.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 166.3±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000133 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):  2.369e+004
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9983e+005 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 :   5.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.372E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -8.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1855
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1731  (months      )
   Biowin4 (Primary Survey Model) :   3.4694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3614
   Biowin6 (MITI Non-Linear Model):   0.0038
 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):  0.0177 Pa (0.000133 mm Hg)
  Log Koa (Koawin est  ): 10.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000169 
       Octanol/air (Koa) model:  0.00337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00607 
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.1692 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  264
      Log Koc:  2.422 

 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 = 0.471 (BCF = 2.957)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.384E+007  hours   (5.768E+005 days)
    Half-Life from Model Lake :  1.51E+008  hours   (6.292E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000537        2.67         1000       
   Water     34.2            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr




                    

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