ChemSpider 2D Image | 4-[2-(4-Morpholinyl)-2-oxoethyl]-1-piperazinecarbaldehyde | C11H19N3O3

4-[2-(4-Morpholinyl)-2-oxoethyl]-1-piperazinecarbaldehyde

  • Molecular FormulaC11H19N3O3
  • Average mass241.287 Da
  • Monoisotopic mass241.142639 Da
  • ChemSpider ID1075306

More details:

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

1-Piperazinecarboxaldehyde, 4-[2-(4-morpholinyl)-2-oxoethyl]- [ACD/Index Name]
4-[2-(4-Morpholinyl)-2-oxoethyl]-1-piperazincarbaldehyd [German] [ACD/IUPAC Name]
4-[2-(4-Morpholinyl)-2-oxoethyl]-1-piperazinecarbaldehyde [ACD/IUPAC Name]
4-[2-(4-Morpholinyl)-2-oxoéthyl]-1-pipérazinecarbaldéhyde [French] [ACD/IUPAC Name]
294848-57-0 [RN]
4-(2-Morpholin-4-yl-2-oxoethyl)piperazine-1-carbaldehyde
4-(2-morpholin-4-yl-2-oxoethyl)piperazinecarbaldehyde
4-(2-morpholino-2-oxoethyl)tetrahydro-1(2H)-pyrazinecarbaldehyde
4-[2-(morpholin-4-yl)-2-oxoethyl]piperazine-1-carbaldehyde
MFCD02169757 [MDL number]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 463.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.1±28.7 °C
    Index of Refraction: 1.574
    Molar Refractivity: 63.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.93
    ACD/LogD (pH 5.5): -1.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.20
    ACD/LogD (pH 7.4): -0.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.27
    Polar Surface Area: 53 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 191.0±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) =  -2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-007  (Modified Grain method)
    Subcooled liquid VP: 1.84E-005 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):  2.387e+005
       log Kow used: -2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.65  (KowWin est)
  Log Kaw used:  -12.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5004
   Biowin2 (Non-Linear Model)     :   0.3346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2941  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3714
   Biowin6 (MITI Non-Linear Model):   0.2153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5659
 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):  0.00245 Pa (1.84E-005 mm Hg)
  Log Koa (Koawin est  ): 10.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.00395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0423 
       Mackay model           :  0.0891 
       Octanol/air (Koa) model:  0.24 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.0722 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.675E+011  hours   (1.115E+010 days)
    Half-Life from Model Lake : 2.918E+012  hours   (1.216E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.02e-008       1.38         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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