ChemSpider 2D Image | 1,4-Piperazinediylbis[(4-ethoxyphenyl)methanone] | C22H26N2O4

1,4-Piperazinediylbis[(4-ethoxyphenyl)methanone]

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID1026411

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

1,4-Piperazindiylbis[(4-ethoxyphenyl)methanon] [German] [ACD/IUPAC Name]
1,4-Piperazinediylbis[(4-ethoxyphenyl)methanone] [ACD/IUPAC Name]
1,4-Pipérazinediylbis[(4-éthoxyphényl)méthanone] [French] [ACD/IUPAC Name]
Methanone, 1,1'-(1,4-piperazinediyl)bis[1-(4-ethoxyphenyl)- [ACD/Index Name]
[4-(4-ethoxybenzoyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
[4-(4-Ethoxy-benzoyl)-piperazin-1-yl]-(4-ethoxy-phenyl)-methanone
1,4-bis(4-ethoxybenzoyl)piperazine
341529-35-9 [RN]
4-ethoxyphenyl 4-[(4-ethoxyphenyl)carbonyl]piperazinyl ketone
AC1LOEIJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11369523 [DBID]
ZINC00994059 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 589.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.4±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 59.11
ACD/KOC (pH 5.5): 645.28
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 59.11
ACD/KOC (pH 7.4): 645.28
Polar Surface Area: 59 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 323.6±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-011  (Modified Grain method)
    Subcooled liquid VP: 5.14E-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):  57.64
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.143E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -12.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2496
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1293  (months      )
   Biowin4 (Primary Survey Model) :   3.8610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4623
   Biowin6 (MITI Non-Linear Model):   0.2153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2943
 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):  6.85E-007 Pa (5.14E-009 mm Hg)
  Log Koa (Koawin est  ): 14.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38 
       Octanol/air (Koa) model:  95.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3932 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4799
      Log Koc:  3.681 

 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 = 0.953 (BCF = 8.978)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+011  hours   (5.391E+009 days)
    Half-Life from Model Lake : 1.411E+012  hours   (5.881E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       1.53e-005       2.56         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr




                    

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