ChemSpider 2D Image | 4-[1-(4-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]-1-piperazinecarbaldehyde | C15H16ClN3O3

4-[1-(4-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]-1-piperazinecarbaldehyde

  • Molecular FormulaC15H16ClN3O3
  • Average mass321.759 Da
  • Monoisotopic mass321.088013 Da
  • ChemSpider ID2152275

More details:

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

1-Piperazinecarboxaldehyde, 4-[1-(4-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]- [ACD/Index Name]
4-[1-(4-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]-1-piperazinecarbaldehyde [ACD/IUPAC Name]
4-[1-(4-Chlorophényl)-2,5-dioxo-3-pyrrolidinyl]-1-pipérazinecarbaldéhyde [French] [ACD/IUPAC Name]
4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
4-[1-(4-Chloro-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-piperazine-1-carbaldehyde
4-[1-(4-Chlorphenyl)-2,5-dioxo-3-pyrrolidinyl]-1-piperazincarbaldehyd [German] [ACD/IUPAC Name]
311793-29-0 [RN]
4-[1-(4-chlorophenyl)-2,5-dioxoazolidin-3-yl]piperazinecarbaldehyde
AC1MEFGA
AGN-PC-0KMBYE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/37007111 [DBID]
BAS 00702841 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 609.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.4±31.5 °C
    Index of Refraction: 1.675
    Molar Refractivity: 81.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): 0.39
    ACD/BCF (pH 5.5): 1.16
    ACD/KOC (pH 5.5): 38.60
    ACD/LogD (pH 7.4): 0.39
    ACD/BCF (pH 7.4): 1.16
    ACD/KOC (pH 7.4): 38.79
    Polar Surface Area: 61 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 74.0±3.0 dyne/cm
    Molar Volume: 217.7±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) =  -1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-011  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  3544
       log Kow used: -1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4439e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.401E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (KowWin est)
  Log Kaw used:  -13.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4168
   Biowin2 (Non-Linear Model)     :   0.0428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9725  (months      )
   Biowin4 (Primary Survey Model) :   3.1356  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0532
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1513
 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):  4.24E-007 Pa (3.18E-009 mm Hg)
  Log Koa (Koawin est  ): 12.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08 
       Octanol/air (Koa) model:  0.953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.8845 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 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    :  109
      Log Koc:  2.037 

 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: -1.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+012  hours   (7.8E+010 days)
    Half-Life from Model Lake : 2.042E+013  hours   (8.509E+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       2.77e-006       1.58         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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