ChemSpider 2D Image | 1-Benzyl-4-butyl-4-piperidinol | C16H25NO

1-Benzyl-4-butyl-4-piperidinol

  • Molecular FormulaC16H25NO
  • Average mass247.376 Da
  • Monoisotopic mass247.193619 Da
  • ChemSpider ID489969

More details:






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

1-Benzyl-4-butyl-4-piperidinol [ACD/IUPAC Name]
1-Benzyl-4-butyl-4-piperidinol [German] [ACD/IUPAC Name]
1-Benzyl-4-butyl-4-pipéridinol [French] [ACD/IUPAC Name]
1-benzyl-4-butylpiperidin-4-ol
4-Piperidinol, 4-butyl-1-(phenylmethyl)- [ACD/Index Name]
[22093-36-3]
1-Benzyl-4-hydroxy-4-butylpiperidine
22093-36-3 [RN]
'22093-36-3
4-Piperidinol,4-butyl-1-(phenylmethyl)-
More...

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

CCRIS 4693 [DBID]
Maybridge3_005510 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-10713]
    • Safety:

      20/21/22 Novochemy [NC-10713]
      20/21/36/37/39 Novochemy [NC-10713]
      GHS07; GHS09 Novochemy [NC-10713]
      H304; H332 Novochemy [NC-10713]
      P332+P313; P305+P351+P338 Novochemy [NC-10713]
      R22 Novochemy [NC-10713]
      Warning Novochemy [NC-10713]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 365.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 69.4±16.5 °C
Index of Refraction: 1.540
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.53
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 13.34
ACD/KOC (pH 7.4): 120.48
Polar Surface Area: 23 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 241.8±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-007  (Modified Grain method)
    Subcooled liquid VP: 5.42E-006 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):  257.6
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1000.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.921E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -7.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4771
   Biowin2 (Non-Linear Model)     :   0.3084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1719
   Biowin6 (MITI Non-Linear Model):   0.0889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6387
 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):  0.000723 Pa (5.42E-006 mm Hg)
  Log Koa (Koawin est  ): 11.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00415 
       Octanol/air (Koa) model:  0.0551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  0.815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8650 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2326
      Log Koc:  3.367 

 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 = 1.992 (BCF = 98.12)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.669E+006  hours   (1.112E+005 days)
    Half-Life from Model Lake : 2.912E+007  hours   (1.213E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00289         2.2          1000       
   Water     11.8            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.855           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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