ChemSpider 2D Image | 4-Benzyl-4-piperidinol | C12H17NO

4-Benzyl-4-piperidinol

  • Molecular FormulaC12H17NO
  • Average mass191.270 Da
  • Monoisotopic mass191.131012 Da
  • ChemSpider ID88623

More details:

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

4-(Phenylmethyl)-4-piperidinol
4-Benzyl-4-hydroxypiperidine
4-Benzyl-4-piperidinol [ACD/IUPAC Name]
4-Benzyl-4-piperidinol [German] [ACD/IUPAC Name]
4-Benzyl-4-pipéridinol [French] [ACD/IUPAC Name]
4-benzylpiperidin-4-ol
4-Piperidinol, 4-(phenylmethyl)- [ACD/Index Name]
51135-96-7 [RN]
"4-PIPERIDINOL, 4-BENZYL-"
"4-PIPERIDINOL, 4-BENZYL-"|4-BENZYLPIPERIDIN-4-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00023147 [DBID]
Maybridge3_002978 [DBID]
NSC 83237 [DBID]
NSC83237 [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: 329.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 128.4±14.4 °C
Index of Refraction: 1.561
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: 1.67
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.76
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: 44.5±3.0 dyne/cm
Molar Volume: 176.2±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-006  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  1.401e+004
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-011  atm-m3/mole
   Group Method:   1.54E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -8.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8091
   Biowin2 (Non-Linear Model)     :   0.8865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5360  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3083
   Biowin6 (MITI Non-Linear Model):   0.1885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1817
 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):  0.0058 Pa (4.35E-005 mm Hg)
  Log Koa (Koawin est  ): 10.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  0.00577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  0.316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.6334 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  290.9
      Log Koc:  2.464 

 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 = 0.695 (BCF = 4.951)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.258E+008  hours   (2.191E+007 days)
    Half-Life from Model Lake : 5.736E+009  hours   (2.39E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       1.62e-005       2.52         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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