ChemSpider 2D Image | MFCD03839921 | C12H16FNO

MFCD03839921

  • Molecular FormulaC12H16FNO
  • Average mass209.260 Da
  • Monoisotopic mass209.121597 Da
  • ChemSpider ID8031529

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

((3S,4R)-4-(4-Fluorophenyl)piperidin-3-yl)methanol
(3S,4R)-(-)-4-(4'-Fluorophenyl)-3-hydroxymethyl-piperidine
[(3S,4R)-4-(4-Fluorophenyl)-3-piperidinyl]methanol [ACD/IUPAC Name]
[(3S,4R)-4-(4-Fluorophényl)-3-pipéridinyl]méthanol [French] [ACD/IUPAC Name]
[(3S,4R)-4-(4-Fluorophenyl)piperidin-3-yl]methanol
[(3S,4R)-4-(4-Fluorphenyl)-3-piperidinyl]methanol [German] [ACD/IUPAC Name]
125224-43-3 [RN]
188869-26-3 [RN]
3-Piperidinemethanol, 4-(4-fluorophenyl)-, (3S,4R)- [ACD/Index Name]
MFCD03839921
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03839854 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 327.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 151.7±26.5 °C
    Index of Refraction: 1.514
    Molar Refractivity: 57.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): -1.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 32 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 189.5±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-006  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  8202
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-011  atm-m3/mole
   Group Method:   4.77E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.420E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -8.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2052
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4455
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3885
 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):  0.00292 Pa (2.19E-005 mm Hg)
  Log Koa (Koawin est  ): 10.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.00731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0358 
       Mackay model           :  0.0759 
       Octanol/air (Koa) model:  0.369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.4262 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  552.1
      Log Koc:  2.742 

 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 = 0.171 (BCF = 1.484)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.776E+008  hours   (7.398E+006 days)
    Half-Life from Model Lake : 1.937E+009  hours   (8.071E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       4.8e-005        2.58         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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