ChemSpider 2D Image | 4-[Bis(4-ethoxyphenyl)methyl]piperidine | C22H29NO2

4-[Bis(4-ethoxyphenyl)methyl]piperidine

  • Molecular FormulaC22H29NO2
  • Average mass339.471 Da
  • Monoisotopic mass339.219818 Da
  • ChemSpider ID4464926

More details:

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

4-[Bis(4-ethoxyphenyl)methyl]piperidin [German] [ACD/IUPAC Name]
4-[Bis(4-ethoxyphenyl)methyl]piperidine [ACD/IUPAC Name]
4-[Bis(4-éthoxyphényl)méthyl]pipéridine [French] [ACD/IUPAC Name]
879620-07-2 [RN]
Piperidine, 4-[bis(4-ethoxyphenyl)methyl]- [ACD/Index Name]
4-(Bis(4-ethoxyphenyl)methyl)piperidine
4-ethoxy-1-[(4-ethoxyphenyl)-4-piperidylmethyl]benzene

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

A4048/0172655 [DBID]
MFCD07365357 [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: 488.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 210.2±18.2 °C
    Index of Refraction: 1.543
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 3.96
    ACD/KOC (pH 5.5): 12.31
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 7.66
    ACD/KOC (pH 7.4): 23.79
    Polar Surface Area: 30 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 325.6±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-008  (Modified Grain method)
    Subcooled liquid VP: 9.06E-007 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):  1.263
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.867E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -7.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0582
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3729
   Biowin6 (MITI Non-Linear Model):   0.1218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0232
 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):  0.000121 Pa (9.06E-007 mm Hg)
  Log Koa (Koawin est  ): 13.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  2.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.473 
       Mackay model           :  0.665 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.2920 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.324E+005
      Log Koc:  5.636 

 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 = 3.594 (BCF = 3924)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+006  hours   (4.907E+004 days)
    Half-Life from Model Lake : 1.285E+007  hours   (5.353E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.00751         1.63         1000       
   Water     5.34            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  39.7            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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