ChemSpider 2D Image | 2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxoethyl (4,4-diethyl-2,5-dioxo-1-imidazolidinyl)acetate | C22H30N4O6

2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxoethyl (4,4-diethyl-2,5-dioxo-1-imidazolidinyl)acetate

  • Molecular FormulaC22H30N4O6
  • Average mass446.497 Da
  • Monoisotopic mass446.216522 Da
  • ChemSpider ID11000745

More details:

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

(4,4-Diéthyl-2,5-dioxo-1-imidazolidinyl)acétate de 2-[4-(4-méthoxyphényl)-1-pipérazinyl]-2-oxoéthyle [French] [ACD/IUPAC Name]
1-Imidazolidineacetic acid, 4,4-diethyl-2,5-dioxo-, 2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl ester [ACD/Index Name]
2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxoethyl (4,4-diethyl-2,5-dioxo-1-imidazolidinyl)acetate [ACD/IUPAC Name]
2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxoethyl-(4,4-diethyl-2,5-dioxo-1-imidazolidinyl)acetat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.544
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.27
ACD/KOC (pH 5.5): 157.31
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 6.97
ACD/KOC (pH 7.4): 132.60
Polar Surface Area: 108 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 362.9±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-015  (Modified Grain method)
    Subcooled liquid VP: 1.85E-012 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):  34.41
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.637 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.842E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -17.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6620
   Biowin2 (Non-Linear Model)     :   0.8509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7734  (months      )
   Biowin4 (Primary Survey Model) :   3.2736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3428
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7875
 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):  2.47E-010 Pa (1.85E-012 mm Hg)
  Log Koa (Koawin est  ): 19.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+004 
       Octanol/air (Koa) model:  4.93E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.3167 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  569.1
      Log Koc:  2.755 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.411E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.684  days   
  Kb Half-Life at pH 7:      56.844  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.795 (BCF = 6.243)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+016  hours   (4.863E+014 days)
    Half-Life from Model Lake : 1.273E+017  hours   (5.305E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       7.93e-007       1.39         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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