ChemSpider 2D Image | 1-Methyl-4-phenyl-4-piperidinol | C12H17NO

1-Methyl-4-phenyl-4-piperidinol

  • Molecular FormulaC12H17NO
  • Average mass191.270 Da
  • Monoisotopic mass191.131012 Da
  • ChemSpider ID71021

More details:

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

1-methyl-4-phenyl-4-hydroxypiperidine
1-Methyl-4-phenyl-4-piperidinol [ACD/IUPAC Name]
1-Methyl-4-phenyl-4-piperidinol [German] [ACD/IUPAC Name]
1-Méthyl-4-phényl-4-pipéridinol [French] [ACD/IUPAC Name]
1-methyl-4-phenylpiperidin-4-ol
1-Methyl-4-phenyl-piperidin-4-ol
225-619-5 [EINECS]
4972-68-3 [RN]
4-Piperidinol, 1-methyl-4-phenyl- [ACD/Index Name]
MFCD00464382 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1071/0050256 [DBID]
CBDivE_010466 [DBID]
TimTec1_004323 [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: 321.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 127.1±22.0 °C
    Index of Refraction: 1.560
    Molar Refractivity: 57.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.81
    ACD/LogD (pH 5.5): -0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.36
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 2.59
    ACD/KOC (pH 7.4): 55.10
    Polar Surface Area: 23 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 177.1±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000163 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):  2.429e+004
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0878e+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 :   1.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.994E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -8.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3954
   Biowin2 (Non-Linear Model)     :   0.1354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1352  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2463
   Biowin6 (MITI Non-Linear Model):   0.1335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3916
 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):  0.0217 Pa (0.000163 mm Hg)
  Log Koa (Koawin est  ): 9.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  0.00183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00496 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7996 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.3
      Log Koc:  2.297 

 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 = 0.479 (BCF = 3.014)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.295E+006  hours   (3.04E+005 days)
    Half-Life from Model Lake : 7.958E+007  hours   (3.316E+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       0.00126         2.52         1000       
   Water     32.4            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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