ChemSpider 2D Image | 1-[6-(2-Ethoxyphenoxy)hexyl]-4-methylpiperidine | C20H33NO2

1-[6-(2-Ethoxyphenoxy)hexyl]-4-methylpiperidine

  • Molecular FormulaC20H33NO2
  • Average mass319.482 Da
  • Monoisotopic mass319.251129 Da
  • ChemSpider ID1420043

More details:

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

1-[6-(2-Ethoxyphenoxy)hexyl]-4-methylpiperidin [German] [ACD/IUPAC Name]
1-[6-(2-Ethoxyphenoxy)hexyl]-4-methylpiperidine [ACD/IUPAC Name]
1-[6-(2-Éthoxyphénoxy)hexyl]-4-méthylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[6-(2-ethoxyphenoxy)hexyl]-4-methyl- [ACD/Index Name]
401481-50-3 [RN]
AC1LYD32
AGN-PC-0K9DYB
AKOS003605267
MCULE-5817431019
MolPort-001-511-710

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

AJ-292/13998121 [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: 422.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 120.7±11.8 °C
    Index of Refraction: 1.498
    Molar Refractivity: 96.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 1.34
    ACD/KOC (pH 5.5): 5.74
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 6.93
    ACD/KOC (pH 7.4): 29.62
    Polar Surface Area: 22 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 34.2±3.0 dyne/cm
    Molar Volume: 330.0±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-007  (Modified Grain method)
    Subcooled liquid VP: 1.32E-005 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):  1.684
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-008  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.414E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -5.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6540
   Biowin2 (Non-Linear Model)     :   0.6782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1221  (months      )
   Biowin4 (Primary Survey Model) :   3.2530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5382
   Biowin6 (MITI Non-Linear Model):   0.3660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6823
 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):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 11.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.0318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.718 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.0229 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.306E+004
      Log Koc:  4.969 

 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 = 3.588 (BCF = 3875)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      284.7  hours   (11.86 days)
    Half-Life from Model Lake :       3255  hours   (135.6 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.34  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       0.0279          1.78         1000       
   Water     4.98            1.44e+003    1000       
   Soil      46.3            2.88e+003    1000       
   Sediment  48.7            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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