ChemSpider 2D Image | 1,1'-(1,4-Piperazinediyl)bis[2-(4-methylphenoxy)-1-propanone] | C24H30N2O4

1,1'-(1,4-Piperazinediyl)bis[2-(4-methylphenoxy)-1-propanone]

  • Molecular FormulaC24H30N2O4
  • Average mass410.506 Da
  • Monoisotopic mass410.220551 Da
  • ChemSpider ID2250440

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

1,1'-(1,4-Piperazindiyl)bis[2-(4-methylphenoxy)-1-propanon] [German] [ACD/IUPAC Name]
1,1'-(1,4-Piperazinediyl)bis[2-(4-methylphenoxy)-1-propanone] [ACD/IUPAC Name]
1,1'-(1,4-Pipérazinediyl)bis[2-(4-méthylphénoxy)-1-propanone] [French] [ACD/IUPAC Name]
1-Propanone, 1,1'-(1,4-piperazinediyl)bis[2-(4-methylphenoxy)- [ACD/Index Name]
(2S)-2-(4-methylphenoxy)-1-[4-[(2R)-2-(4-methylphenoxy)propanoyl]piperazin-1-yl]propan-1-one
1,1'-piperazine-1,4-diylbis[2-(4-methylphenoxy)propan-1-one]
1,4-bis[2-(4-methylphenoxy)propanoyl]piperazine
2-(4-methylphenoxy)-1-[4-[2-(4-methylphenoxy)propanoyl]piperazin-1-yl]propan-1-one
2-(4-methylphenoxy)-1-{4-[2-(4-methylphenoxy)propanoyl]-1-piperazinyl}-1-propanone
2-(4-METHYLPHENOXY)-1-{4-[2-(4-METHYLPHENOXY)PROPANOYL]PIPERAZIN-1-YL}PROPAN-1-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42868306 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 625.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.3±31.5 °C
Index of Refraction: 1.565
Molar Refractivity: 115.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 257.86
ACD/KOC (pH 5.5): 1852.12
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 257.86
ACD/KOC (pH 7.4): 1852.12
Polar Surface Area: 59 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 354.2±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-011  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  7.385
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -11.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3456
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9176  (months      )
   Biowin4 (Primary Survey Model) :   3.6835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2616
   Biowin6 (MITI Non-Linear Model):   0.0726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4215
 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):  3.99E-007 Pa (2.99E-009 mm Hg)
  Log Koa (Koawin est  ): 14.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53 
       Octanol/air (Koa) model:  79.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.6462 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (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 = 1.601 (BCF = 39.94)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+010  hours   (6.698E+008 days)
    Half-Life from Model Lake : 1.754E+011  hours   (7.306E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.000171        2.13         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

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