ChemSpider 2D Image | CHEMBRDG-BB 4010734 | C14H21NO

CHEMBRDG-BB 4010734

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID8438358

More details:

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

[1-(2-Phenylethyl)-4-piperidinyl]methanol [German] [ACD/IUPAC Name]
[1-(2-Phenylethyl)-4-piperidinyl]methanol [ACD/IUPAC Name]
[1-(2-Phényléthyl)-4-pipéridinyl]méthanol [French] [ACD/IUPAC Name]
4-Piperidinemethanol, 1-(2-phenylethyl)- [ACD/Index Name]
67686-02-6 [RN]
CHEMBRDG-BB 4010734
(1-Phenethylpiperidin-4-yl)methanol
[1-(2-phenylethyl)piperidin-4-yl]methanol
[67686-02-6] [RN]
1-(2-phenylethyl)-4-Piperidinemethanol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 335.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 151.8±19.0 °C
    Index of Refraction: 1.534
    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: 2.10
    ACD/LogD (pH 5.5): -0.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.34
    Polar Surface Area: 23 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 214.4±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) =  2.33

 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):  3629
       log Kow used: 2.33 (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:   1.47E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -8.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7794
   Biowin2 (Non-Linear Model)     :   0.7623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3091  (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): -0.8754
 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  ): 10.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  0.00655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0812 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6430 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 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 = 0.443 (BCF = 2.773)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.899E+007  hours   (2.458E+006 days)
    Half-Life from Model Lake : 6.435E+008  hours   (2.681E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.000139        2.24         1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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