ChemSpider 2D Image | 1,1'-(2,5-Dimethyl-1,4-piperazinediyl)bis[2-(4-chlorophenoxy)ethanone] | C22H24Cl2N2O4

1,1'-(2,5-Dimethyl-1,4-piperazinediyl)bis[2-(4-chlorophenoxy)ethanone]

  • Molecular FormulaC22H24Cl2N2O4
  • Average mass451.343 Da
  • Monoisotopic mass450.111328 Da
  • ChemSpider ID2946510

More details:

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

1,1'-(2,5-Dimethyl-1,4-piperazindiyl)bis[2-(4-chlorphenoxy)ethanon] [German] [ACD/IUPAC Name]
1,1'-(2,5-Dimethyl-1,4-piperazinediyl)bis[2-(4-chlorophenoxy)ethanone] [ACD/IUPAC Name]
1,1'-(2,5-Diméthyl-1,4-pipérazinediyl)bis[2-(4-chlorophénoxy)éthanone] [French] [ACD/IUPAC Name]
Ethanone, 1,1'-(2,5-dimethyl-1,4-piperazinediyl)bis[2-(4-chlorophenoxy)- [ACD/Index Name]
1,1'-(2,5-dimethylpiperazine-1,4-diyl)bis[2-(4-chlorophenoxy)ethanone]
1,4-bis[(4-chlorophenoxy)acetyl]-2,5-dimethylpiperazine
2-(4-chlorophenoxy)-1-[4-[2-(4-chlorophenoxy)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
2-(4-Chloro-phenoxy)-1-{4-[2-(4-chloro-phenoxy)-acetyl]-2,5-dimethyl-piperazin-1-yl}-ethanone
438474-69-2 [RN]
MFCD02371895

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

AK-968/15256791 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 646.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 344.5±31.5 °C
    Index of Refraction: 1.572
    Molar Refractivity: 115.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 513.04
    ACD/KOC (pH 5.5): 3030.63
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 513.04
    ACD/KOC (pH 7.4): 3030.63
    Polar Surface Area: 59 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 351.8±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-012  (Modified Grain method)
    Subcooled liquid VP: 8.39E-010 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):  2.794
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.375E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -11.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8519
   Biowin2 (Non-Linear Model)     :   0.9204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5639  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2552
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7799
 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):  1.12E-007 Pa (8.39E-010 mm Hg)
  Log Koa (Koawin est  ): 15.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.8 
       Octanol/air (Koa) model:  273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.4249 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.873E+004
      Log Koc:  4.837 

 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 = 1.751 (BCF = 56.37)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.735E+010  hours   (1.556E+009 days)
    Half-Life from Model Lake : 4.075E+011  hours   (1.698E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.00011         3.19         1000       
   Water     5.87            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.265           3.89e+004    0          
     Persistence Time: 6.96e+003 hr

    Click to predict properties on the Chemicalize site


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