ChemSpider 2D Image | 2,2'-(1,4-Piperazinediyl)bis[1-(4-chlorophenyl)ethanone] | C20H20Cl2N2O2

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

  • Molecular FormulaC20H20Cl2N2O2
  • Average mass391.291 Da
  • Monoisotopic mass390.090179 Da
  • ChemSpider ID196441

More details:

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

2,2'-(1,4-Piperazindiyl)bis[1-(4-chlorphenyl)ethanon] [German] [ACD/IUPAC Name]
2,2'-(1,4-Piperazinediyl)bis[1-(4-chlorophenyl)ethanone] [ACD/IUPAC Name]
2,2'-(1,4-Pipérazinediyl)bis[1-(4-chlorophényl)éthanone] [French] [ACD/IUPAC Name]
5447-51-8 [RN]
Ethanone, 2,2'-(1,4-piperazinediyl)bis[1-(4-chlorophenyl)- [ACD/Index Name]
1-(4-chlorophenyl)-2-[4-[2-(4-chlorophenyl)-2-oxo-ethyl]piperazin-1-yl]ethanone
1-(4-CHLOROPHENYL)-2-{4-[2-(4-CHLOROPHENYL)-2-OXOETHYL]PIPERAZIN-1-YL}ETHAN-1-ONE
1-(4-CHLOROPHENYL)-2-{4-[2-(4-CHLOROPHENYL)-2-OXOETHYL]PIPERAZIN-1-YL}ETHANONE
2,2'-PIPERAZINE-1,4-DIYLBIS[1-(4-CHLOROPHENYL)ETHANONE]
6308-17-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC15807 [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: 540.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.8±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 284.89
ACD/KOC (pH 5.5): 1905.94
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 330.41
ACD/KOC (pH 7.4): 2210.50
Polar Surface Area: 41 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 306.5±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-009  (Modified Grain method)
    Subcooled liquid VP: 7.87E-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):  10.75
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3559.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.789E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -11.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2004
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3667  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3321  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1303
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0935
 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):  1.05E-005 Pa (7.87E-008 mm Hg)
  Log Koa (Koawin est  ): 15.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.286 
       Octanol/air (Koa) model:  1.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.2662 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.08E+004
      Log Koc:  4.034 

 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 = 1.631 (BCF = 42.73)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.818E+010  hours   (1.174E+009 days)
    Half-Life from Model Lake : 3.074E+011  hours   (1.281E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       1.11e-006       1.35         1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.31            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

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