ChemSpider 2D Image | 4-(4-Methoxyphenoxy)piperidine | C12H17NO2

4-(4-Methoxyphenoxy)piperidine

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID2653290

More details:

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

162402-33-7 [RN]
4-(4-Methoxyphenoxy)piperidin [German] [ACD/IUPAC Name]
4-(4-Methoxyphenoxy)piperidine [ACD/IUPAC Name]
4-(4-Méthoxyphénoxy)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-(4-methoxyphenoxy)- [ACD/Index Name]
[162402-33-7] [RN]
4-(4-METHOXYPHENOXY) PIPERIDINE
4-(4-Methoxy-Phenoxy)-Piperidine
NS-02266
Piperidine,4-(4-methoxyphenoxy)-
More...

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

MFCD08059670 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50966
      36/37/38 Alfa Aesar H50966
      H315-H319-H335 Alfa Aesar H50966
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50966
      Warning Alfa Aesar H50966
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50966

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

Density: 1.1±0.1 g/cm3
Boiling Point: 326.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 131.7±14.6 °C
Index of Refraction: 1.518
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.24
Polar Surface Area: 30 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 196.0±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000206  (Modified Grain method)
    Subcooled liquid VP: 0.000987 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):  3391
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3168.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-009  atm-m3/mole
   Group Method:   7.92E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -6.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0665
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6439
   Biowin6 (MITI Non-Linear Model):   0.5546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4675
 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):  0.132 Pa (0.000987 mm Hg)
  Log Koa (Koawin est  ): 9.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-005 
       Octanol/air (Koa) model:  0.000377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000823 
       Mackay model           :  0.00182 
       Octanol/air (Koa) model:  0.0293 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5286 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1032
      Log Koc:  3.014 

 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 = 1.177 (BCF = 15.02)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.064E+004  hours   (443.5 days)
    Half-Life from Model Lake : 1.162E+005  hours   (4843 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0918          2.06         1000       
   Water     23              900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.169           8.1e+003     0          
     Persistence Time: 980 hr

Click to predict properties on the Chemicalize site


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