ChemSpider 2D Image | 1,4-Bis((p-tolyloxy)acetyl)piperazine | C22H26N2O4

1,4-Bis((p-tolyloxy)acetyl)piperazine

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID873267

More details:






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

1,1'-(1,4-Piperazindiyl)bis[2-(4-methylphenoxy)ethanon] [German] [ACD/IUPAC Name]
1,1'-(1,4-Piperazinediyl)bis[2-(4-methylphenoxy)ethanone] [ACD/IUPAC Name]
1,1'-(1,4-Pipérazinediyl)bis[2-(4-méthylphénoxy)éthanone] [French] [ACD/IUPAC Name]
1,4-Bis((p-tolyloxy)acetyl)piperazine
2-p-Tolyloxy-1-[4-(2-p-tolyloxy-acetyl)-piperazin-1-yl]-ethanone
Ethanone, 1,1'-(1,4-piperazinediyl)bis[2-(4-methylphenoxy)- [ACD/Index Name]
Piperazine, 1,4-bis((p-tolyloxy)acetyl)-
1,1'-piperazine-1,4-diylbis[2-(4-methylphenoxy)ethanone]
1,4-bis[(4-methylphenoxy)acetyl]piperazine
2-(4-methylphenoxy)-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15333069 [DBID]
AP 27 [DBID]
BAS 04443415 [DBID]
ZINC00671221 [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: 623.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 330.6±31.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 106.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 60.11
    ACD/KOC (pH 5.5): 653.09
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 60.11
    ACD/KOC (pH 7.4): 653.09
    Polar Surface Area: 59 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 320.4±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 :   4.19E-014  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:  -11.766  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.916
          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)    :   0.5444
       Biowin6 (MITI Non-Linear Model):   0.3279
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8787
     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  ): 13.916
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.38 
           Octanol/air (Koa) model:  20.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.994 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 110.3805 E-12 cm3/molecule-sec
          Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.163 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    :  2.514E+004
          Log Koc:  4.400 
    
     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:  4.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.733E+010  hours   (1.139E+009 days)
        Half-Life from Model Lake : 2.981E+011  hours   (1.242E+010 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       7.22e-005       2.33         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
    
    
    
    
                        

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