ChemSpider 2D Image | 4-[2-(4-Methoxyphenyl)ethyl]piperidine | C14H21NO

4-[2-(4-Methoxyphenyl)ethyl]piperidine

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID3545888

More details:

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

4-[2-(4-Methoxyphenyl)ethyl]piperidin [German] [ACD/IUPAC Name]
4-[2-(4-Methoxyphenyl)ethyl]piperidine [ACD/IUPAC Name]
4-[2-(4-Méthoxyphényl)éthyl]pipéridine [French] [ACD/IUPAC Name]
654662-60-9 [RN]
Piperidine, 4-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
[654662-60-9] [RN]
4-(4-methoxyphenethyl)piperidine
4-[2-(4-Methoxy-phenyl)-ethyl]-piperidine
4-methoxy-1-(2-(4-piperidyl)ethyl)benzene

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

BAS 10150602 [DBID]
MFCD05022476 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 331.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 138.2±9.8 °C
    Index of Refraction: 1.507
    Molar Refractivity: 66.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.17
    ACD/LogD (pH 7.4): 0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.98
    Polar Surface Area: 21 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 224.8±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000493 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):  169.8
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-007  atm-m3/mole
   Group Method:   1.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -5.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9835
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4065
   Biowin6 (MITI Non-Linear Model):   0.2411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1937
 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):  0.0657 Pa (0.000493 mm Hg)
  Log Koa (Koawin est  ): 9.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E-005 
       Octanol/air (Koa) model:  0.000324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00165 
       Mackay model           :  0.00364 
       Octanol/air (Koa) model:  0.0252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.3944 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8368
      Log Koc:  3.923 

 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 = 2.292 (BCF = 195.9)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5014  hours   (208.9 days)
    Half-Life from Model Lake : 5.482E+004  hours   (2284 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0855          2.13         1000       
   Water     16.9            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  3.09            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement