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Search term: DILXENIQRJYKLY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1,1'-(1,4-Piperazinediyl)bis[2-(4-methoxyphenyl)ethanone] | C22H26N2O4

1,1'-(1,4-Piperazinediyl)bis[2-(4-methoxyphenyl)ethanone]

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID872927

More details:

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

1,1'-(1,4-Piperazindiyl)bis[2-(4-methoxyphenyl)ethanon] [German] [ACD/IUPAC Name]
1,1'-(1,4-Piperazinediyl)bis[2-(4-methoxyphenyl)ethanone] [ACD/IUPAC Name]
1,1'-(1,4-Pipérazinediyl)bis[2-(4-méthoxyphényl)éthanone] [French] [ACD/IUPAC Name]
2-(4-METHOXYPHENYL)-1-{4-[2-(4-METHOXYPHENYL)ACETYL]PIPERAZIN-1-YL}ETHAN-1-ONE
2-(4-METHOXYPHENYL)-1-{4-[2-(4-METHOXYPHENYL)ACETYL]PIPERAZIN-1-YL}ETHANONE
Ethanone, 1,1'-(1,4-piperazinediyl)bis[2-(4-methoxyphenyl)- [ACD/Index Name]
1,1'-(piperazine-1,4-diyl)bis(2-(4-methoxyphenyl)ethanone)
1,1'-piperazine-1,4-diylbis[2-(4-methoxyphenyl)ethanone]
1,4-bis[(4-methoxyphenyl)acetyl]piperazine
2-(4-methoxyphenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/14085058 [DBID]
BAS 02283021 [DBID]
BIM-0015435.P001 [DBID]
CBMicro_015537 [DBID]
MLS000061960 [DBID]
SMR000070821 [DBID]
ZINC00670778 [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: 621.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.9±31.5 °C
    Index of Refraction: 1.578
    Molar Refractivity: 106.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.44
    ACD/KOC (pH 5.5): 701.66
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.44
    ACD/KOC (pH 7.4): 701.66
    Polar Surface Area: 59 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 320.5±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-011  (Modified Grain method)
    Subcooled liquid VP: 5.14E-009 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):  56.9
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.184E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -13.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3589
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9796  (months      )
   Biowin4 (Primary Survey Model) :   3.7240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2521
   Biowin6 (MITI Non-Linear Model):   0.0831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5899
 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):  6.85E-007 Pa (5.14E-009 mm Hg)
  Log Koa (Koawin est  ): 15.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38 
       Octanol/air (Koa) model:  1.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2983 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.76E+004
      Log Koc:  4.441 

 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 = 0.958 (BCF = 9.084)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.371E+012  hours   (5.714E+010 days)
    Half-Life from Model Lake : 1.496E+013  hours   (6.233E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       1.44e-006       2.46         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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