ChemSpider 2D Image | 1-[1-(2-Ethoxybenzyl)-4-piperidinyl]-4-(2-methoxyphenyl)piperazine | C25H35N3O2

1-[1-(2-Ethoxybenzyl)-4-piperidinyl]-4-(2-methoxyphenyl)piperazine

  • Molecular FormulaC25H35N3O2
  • Average mass409.564 Da
  • Monoisotopic mass409.272919 Da
  • ChemSpider ID3044090

More details:

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

1-[1-(2-Ethoxybenzyl)-4-piperidinyl]-4-(2-methoxyphenyl)piperazin [German] [ACD/IUPAC Name]
1-[1-(2-Ethoxybenzyl)-4-piperidinyl]-4-(2-methoxyphenyl)piperazine [ACD/IUPAC Name]
1-[1-(2-Éthoxybenzyl)-4-pipéridinyl]-4-(2-méthoxyphényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[1-[(2-ethoxyphenyl)methyl]-4-piperidinyl]-4-(2-methoxyphenyl)- [ACD/Index Name]
1-[1-(2-ethoxybenzyl)piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
1-[1-(2-Ethoxy-benzyl)-piperidin-4-yl]-4-(2-methoxy-phenyl)-piperazine
1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
488827-44-7 [RN]
AC1MXLI6
AGN-PC-0L0HV1
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 529.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 142.6±27.3 °C
    Index of Refraction: 1.579
    Molar Refractivity: 121.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 39.51
    ACD/KOC (pH 7.4): 204.12
    Polar Surface Area: 28 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 366.7±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-010  (Modified Grain method)
    Subcooled liquid VP: 2.75E-008 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):  3.148
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.759E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -12.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2006
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4134  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5471  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1398
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8570
 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):  3.67E-006 Pa (2.75E-008 mm Hg)
  Log Koa (Koawin est  ): 17.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  5.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 394.8849 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.502 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.661E+005
      Log Koc:  5.425 

 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 = 2.849 (BCF = 707)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.484E+011  hours   (1.035E+010 days)
    Half-Life from Model Lake :  2.71E+012  hours   (1.129E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       3.44e-007       0.65         1000       
   Water     3.45            4.32e+003    1000       
   Soil      89.7            8.64e+003    1000       
   Sediment  6.85            3.89e+004    0          
     Persistence Time: 8.72e+003 hr

    Click to predict properties on the Chemicalize site


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