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Search term: MF = 'C_{16}H_{17}ClN_{2}O_{4}'
ChemSpider 2D Image | 1-[1-(4-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]-4-piperidinecarboxylic acid | C16H17ClN2O4

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

  • Molecular FormulaC16H17ClN2O4
  • Average mass336.770 Da
  • Monoisotopic mass336.087677 Da
  • ChemSpider ID2125662

More details:

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

1-[1-(4-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]-4-piperidinecarboxylic acid [ACD/IUPAC Name]
1-[1-(4-Chlorphenyl)-2,5-dioxo-3-pyrrolidinyl]-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[1-(4-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]- [ACD/Index Name]
Acide 1-[1-(4-chlorophényl)-2,5-dioxo-3-pyrrolidinyl]-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
1-(1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl)piperidine-4-carboxylic acid
1-[1-(4-chlorophenyl)-2,5-dioxoazolidin-3-yl]piperidine-4-carboxylic acid
1-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
1-[1-(4-Chloro-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-piperidine-4-carboxylic acid
311334-21-1 [RN]

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

A1178/0054625 [DBID]
BAS 00485303 [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: 613.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 325.0±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 82.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): -0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.36
    ACD/LogD (pH 7.4): -1.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 78 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 66.6±3.0 dyne/cm
    Molar Volume: 232.3±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-014  (Modified Grain method)
    Subcooled liquid VP: 1.08E-010 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):  1326
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.681E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -12.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2722
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0309
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3572
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (Koawin est  ): 13.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  6.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.0638 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 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    :  85.65
      Log Koc:  1.933 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.464E+011  hours   (6.099E+009 days)
    Half-Life from Model Lake : 1.597E+012  hours   (6.654E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00203         1.94         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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