ChemSpider 2D Image | 2-(1-Benzyl-4-piperidinyl)ethanol | C14H21NO

2-(1-Benzyl-4-piperidinyl)ethanol

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID2007140

More details:

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

2-(1-Benzyl-4-piperidinyl)ethanol [German] [ACD/IUPAC Name]
2-(1-Benzyl-4-piperidinyl)ethanol [ACD/IUPAC Name]
2-(1-Benzyl-4-pipéridinyl)éthanol [French] [ACD/IUPAC Name]
2-(1-benzylpiperidin-4-yl)ethanol
4-Piperidineethanol, 1-(phenylmethyl)- [ACD/Index Name]
76876-70-5 [RN]
(S)-2-(1,3-dioxoisoindolin-2-yl)-3-(1H-indol-3-yl)propanoic acid
[76876-70-5] [RN]
1-Benzyl-4-(2-hydroxyethyl)piperdine
1-Benzyl-4-(2-hydroxyethyl)piperidine
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H27865
      36/37/38 Alfa Aesar H27865
      H315-H319-H335 Alfa Aesar H27865
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27865
      Warning Alfa Aesar H27865
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27865

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

Density: 1.0±0.1 g/cm3
Boiling Point: 327.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 145.0±19.0 °C
Index of Refraction: 1.545
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.36
Polar Surface Area: 23 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 210.9±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
    Subcooled liquid VP: 9.19E-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):  2342
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7161.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -8.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7247
   Biowin2 (Non-Linear Model)     :   0.6430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6417  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3115
   Biowin6 (MITI Non-Linear Model):   0.1839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7609
 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):  0.00123 Pa (9.19E-006 mm Hg)
  Log Koa (Koawin est  ): 10.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  0.0109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0812 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.465 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.9094 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  836
      Log Koc:  2.922 

 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 = 0.614 (BCF = 4.116)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.424E+006  hours   (1.843E+005 days)
    Half-Life from Model Lake : 4.826E+007  hours   (2.011E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.00173         2.27         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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