ChemSpider 2D Image | 1,4-Bis(((4-chloro-o-tolyl)oxy)acetyl)piperazine | C22H24Cl2N2O4

1,4-Bis(((4-chloro-o-tolyl)oxy)acetyl)piperazine

  • Molecular FormulaC22H24Cl2N2O4
  • Average mass451.343 Da
  • Monoisotopic mass450.111328 Da
  • ChemSpider ID1068778

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

1,1'-(1,4-Piperazindiyl)bis[2-(4-chlor-2-methylphenoxy)ethanon] [German] [ACD/IUPAC Name]
1,1'-(1,4-Piperazinediyl)bis[2-(4-chloro-2-methylphenoxy)ethanone] [ACD/IUPAC Name]
1,1'-(1,4-Pipérazinediyl)bis[2-(4-chloro-2-méthylphénoxy)éthanone] [French] [ACD/IUPAC Name]
1,4-Bis(((4-chloro-o-tolyl)oxy)acetyl)piperazine
Ethanone, 1,1'-(1,4-piperazinediyl)bis[2-(4-chloro-2-methylphenoxy)- [ACD/Index Name]
Piperazine, 1,4-bis(((4-chloro-o-tolyl)oxy)acetyl)-
1,1'-piperazine-1,4-diylbis[2-(4-chloro-2-methylphenoxy)ethanone]
1,4-bis[(4-chloro-2-methylphenoxy)acetyl]piperazine
2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone
2-(4-chloro-2-methylphenoxy)-1-{4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazi nyl}ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP 129 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 660.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.1±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 906.53
ACD/KOC (pH 5.5): 4555.06
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 906.53
ACD/KOC (pH 7.4): 4555.06
Polar Surface Area: 59 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 344.3±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-012  (Modified Grain method)
    Subcooled liquid VP: 5.63E-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):  1.678
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.565E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -12.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9613
   Biowin2 (Non-Linear Model)     :   0.9735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4142  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3354
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4924
 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):  7.51E-008 Pa (5.63E-010 mm Hg)
  Log Koa (Koawin est  ): 15.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40 
       Octanol/air (Koa) model:  719 
   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 =  73.0520 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.757 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 = 1.951 (BCF = 89.29)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.408E+010  hours   (2.253E+009 days)
    Half-Life from Model Lake :   5.9E+011  hours   (2.458E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.000107        3.51         1000       
   Water     4.96            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.457           3.89e+004    0          
     Persistence Time: 7.47e+003 hr




                    

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