ChemSpider 2D Image | 4-Phenyl-4-piperidinol | C11H15NO

4-Phenyl-4-piperidinol

  • Molecular FormulaC11H15NO
  • Average mass177.243 Da
  • Monoisotopic mass177.115356 Da
  • ChemSpider ID87010

More details:






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

255-089-0 [EINECS]
40807-61-2 [RN]
4-Hydroxy-4-phenylpiperidine
4-Phenyl-4-piperidinol [ACD/IUPAC Name]
4-Phenyl-4-piperidinol [German] [ACD/IUPAC Name]
4-Phényl-4-pipéridinol [French] [ACD/IUPAC Name]
4-phenylpiperidin-4-ol
4-Piperidinol, 4-phenyl- [ACD/Index Name]
[40807-61-2]
137730-67-7 [RN]
More...

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

MFCD00006000 [DBID]
56170_FLUKA [DBID]
CCRIS 4693 [DBID]
H52201_ALDRICH [DBID]
NSC 71658 [DBID]
NSC71658 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 317.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 137.2±18.5 °C
Index of Refraction: 1.559
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: 1.18
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 162.1±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000107 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):  4.313e+004
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1342e+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 :   5.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.417E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -8.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7612
   Biowin2 (Non-Linear Model)     :   0.8426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4057
   Biowin6 (MITI Non-Linear Model):   0.2829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0599
 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):  0.0143 Pa (0.000107 mm Hg)
  Log Koa (Koawin est  ): 10.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00021 
       Octanol/air (Koa) model:  0.00247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00754 
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  0.165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5348 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163
      Log Koc:  2.212 

 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 = 0.317 (BCF = 2.073)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.537E+007  hours   (6.406E+005 days)
    Half-Life from Model Lake : 1.677E+008  hours   (6.988E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000615        2.63         1000       
   Water     36.2            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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