ChemSpider 2D Image | 1-(4-{4-[(4-Ethoxybenzyl)amino]phenyl}-1-piperazinyl)ethanone | C21H27N3O2

1-(4-{4-[(4-Ethoxybenzyl)amino]phenyl}-1-piperazinyl)ethanone

  • Molecular FormulaC21H27N3O2
  • Average mass353.458 Da
  • Monoisotopic mass353.210327 Da
  • ChemSpider ID2224319

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

1-(4-{4-[(4-Ethoxybenzyl)amino]phenyl}-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
1-(4-{4-[(4-Ethoxybenzyl)amino]phenyl}-1-piperazinyl)ethanone [ACD/IUPAC Name]
1-(4-{4-[(4-Éthoxybenzyl)amino]phényl}-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
1-{4-[4-(4-Ethoxy-benzylamino)-phenyl]-piperazin-1-yl}-ethanone
Ethanone, 1-[4-[4-[[(4-ethoxyphenyl)methyl]amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
[4-(4-acetylpiperazin-1-yl)phenyl](4-ethoxybenzyl)amine
1-(4-{4-[(4-ethoxybenzyl)amino]phenyl}piperazin-1-yl)ethanone
1-[4-(4-{[(4-ETHOXYPHENYL)METHYL]AMINO}PHENYL)PIPERAZIN-1-YL]ETHAN-1-ONE
1-[4-(4-{[(4-ETHOXYPHENYL)METHYL]AMINO}PHENYL)PIPERAZIN-1-YL]ETHANONE
1-[4-[4-[(4-ethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07021462 [DBID]
ZINC04453054 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 569.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.1±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 104.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 14.69
    ACD/KOC (pH 5.5): 150.39
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 70.48
    ACD/KOC (pH 7.4): 721.53
    Polar Surface Area: 45 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 304.7±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-010  (Modified Grain method)
    Subcooled liquid VP: 6.35E-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):  22.09
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.415 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.623E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -14.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4823
   Biowin2 (Non-Linear Model)     :   0.2313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9160  (months      )
   Biowin4 (Primary Survey Model) :   3.2239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1209
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2904
 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):  8.47E-006 Pa (6.35E-008 mm Hg)
  Log Koa (Koawin est  ): 16.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  2.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.7500 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.534 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.151E+004
      Log Koc:  4.498 

 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 = 1.488 (BCF = 30.78)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.082E+012  hours   (2.534E+011 days)
    Half-Life from Model Lake : 6.634E+013  hours   (2.764E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       1.9e-008        0.984        1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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