ChemSpider 2D Image | 1,1'-Piperazine-1,4-diylbis[2-(2,4-dimethylphenoxy)ethanone] | C24H30N2O4

1,1'-Piperazine-1,4-diylbis[2-(2,4-dimethylphenoxy)ethanone]

  • Molecular FormulaC24H30N2O4
  • Average mass410.506 Da
  • Monoisotopic mass410.220551 Da
  • ChemSpider ID1008755

More details:

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

1,1'-Piperazine-1,4-diylbis[2-(2,4-dimethylphenoxy)ethanone]
ethanone, 1,1'-(1,4-piperazinediyl)bis[2-(2,4-dimethylphenoxy)-
1,4-Bis((2,4-dimethylphenoxy)acetyl)piperazine
1,4-bis[(2,4-dimethylphenoxy)acetyl]piperazine
143189-96-2 [RN]
2-(2,4-DIMETHYLPHENOXY)-1-[4-[2-(2,4-DIMETHYLPHENOXY)ACETYL]PIPERAZIN-1-YL]ETHANONE
2-(2,4-dimethylphenoxy)-1-{4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl}ethan-1-one
2-(2,4-dimethylphenoxy)-1-{4-[2-(2,4-dimethylphenoxy)acetyl]piperazinyl}ethan-1-one
Piperazine, 1,4-bis((2,4-dimethylphenoxy)acetyl)-
PIPERAZINE,1,4-BIS[(2,4-DIMETHYLPHENOXY)ACETYL]- (9CI)

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

ZINC00958706 [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: 632.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 336.2±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 525.44
ACD/KOC (pH 5.5): 3082.86
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 525.44
ACD/KOC (pH 7.4): 3082.86
Polar Surface Area: 59 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 353.0±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-012  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  4.434
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.247E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -11.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4549
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7679  (months      )
   Biowin4 (Primary Survey Model) :   3.5464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5275
   Biowin6 (MITI Non-Linear Model):   0.2398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4314
 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):  1.75E-007 Pa (1.31E-009 mm Hg)
  Log Koa (Koawin est  ): 14.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.2 
       Octanol/air (Koa) model:  209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.5601 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.047 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 = 1.801 (BCF = 63.26)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.326E+010  hours   (9.692E+008 days)
    Half-Life from Model Lake : 2.537E+011  hours   (1.057E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.000267        2.09         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.45            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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