ChemSpider 2D Image | 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxamide | C16H17N3O4

1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxamide

  • Molecular FormulaC16H17N3O4
  • Average mass315.324 Da
  • Monoisotopic mass315.121918 Da
  • ChemSpider ID622282

More details:

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

1-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]piperidine-4-carboxamide
1-[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acétyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]piperidine-4-carboxamide
1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxamide
4-Piperidinecarboxamide, 1-[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)acetyl]- [ACD/Index Name]
1-[2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetyl]-piperidine-4-carboxylic acid amide
1-[2-(1,3-dioxobenzo[c]azolin-2-yl)acetyl]piperidine-4-carboxamide
335390-48-2 [RN]
More...

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

BAS 02799480 [DBID]
EU-0041749 [DBID]
ZINC00107128 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 607.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 321.0±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 79.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.25
    ACD/LogD (pH 5.5): 0.40
    ACD/BCF (pH 5.5): 1.17
    ACD/KOC (pH 5.5): 39.07
    ACD/LogD (pH 7.4): 0.40
    ACD/BCF (pH 7.4): 1.17
    ACD/KOC (pH 7.4): 39.07
    Polar Surface Area: 101 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 225.8±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-014  (Modified Grain method)
    Subcooled liquid VP: 3.42E-011 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):  1348
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56950 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.444E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -17.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0177
   Biowin2 (Non-Linear Model)     :   0.9804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8037  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2009
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0960
 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):  4.56E-009 Pa (3.42E-011 mm Hg)
  Log Koa (Koawin est  ): 17.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  658 
       Octanol/air (Koa) model:  3.52E+004 
   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 =  56.2036 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.284 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    :  117.5
      Log Koc:  2.070 

 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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.023E+016  hours   (8.428E+014 days)
    Half-Life from Model Lake : 2.207E+017  hours   (9.194E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.43e-008       4.57         1000       
   Water     46.3            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


    Advertisement