ChemSpider 2D Image | 4-[1-(4-Ethylbenzyl)-4-piperidinyl]morpholine | C18H28N2O

4-[1-(4-Ethylbenzyl)-4-piperidinyl]morpholine

  • Molecular FormulaC18H28N2O
  • Average mass288.428 Da
  • Monoisotopic mass288.220154 Da
  • ChemSpider ID706281

More details:






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

4-[1-(4-Ethylbenzyl)-4-piperidinyl]morpholin [German] [ACD/IUPAC Name]
4-[1-(4-Ethylbenzyl)-4-piperidinyl]morpholine [ACD/IUPAC Name]
4-[1-(4-Éthylbenzyl)-4-pipéridinyl]morpholine [French] [ACD/IUPAC Name]
4-[1-(4-ethylbenzyl)piperidin-4-yl]morpholine
Morpholine, 4-[1-[(4-ethylphenyl)methyl]-4-piperidinyl]- [ACD/Index Name]
4-[1-(4-Ethyl-benzyl)-piperidin-4-yl]-morpholine
4-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]morpholine
4-{1-[(4-ETHYLPHENYL)METHYL]PIPERIDIN-4-YL}MORPHOLINE
488097-01-4 [RN]
AC1LFQ2H
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 390.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 109.6±25.1 °C
Index of Refraction: 1.556
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 3.14
ACD/KOC (pH 7.4): 29.63
Polar Surface Area: 16 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 270.8±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-006  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  495.3
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8291.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -9.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0930
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9686  (months      )
   Biowin4 (Primary Survey Model) :   2.7773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2220
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0819
 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):  0.00315 Pa (2.36E-005 mm Hg)
  Log Koa (Koawin est  ): 12.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000953 
       Octanol/air (Koa) model:  0.308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0333 
       Mackay model           :  0.0709 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.9992 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.106 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.306E+004
      Log Koc:  4.116 

 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 = 1.526 (BCF = 33.61)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.585E+007  hours   (2.744E+006 days)
    Half-Life from Model Lake : 7.184E+008  hours   (2.993E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       8.13e-005       0.937        1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.62e+003 hr




                    

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