ChemSpider 2D Image | 1-[1-(2-Methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-4-piperidinecarboxamide | C17H21N3O3

1-[1-(2-Methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-4-piperidinecarboxamide

  • Molecular FormulaC17H21N3O3
  • Average mass315.367 Da
  • Monoisotopic mass315.158295 Da
  • ChemSpider ID2216637

More details:






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

1-[1-(2-Methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[1-(2-Methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[1-(2-Méthylphényl)-2,5-dioxo-3-pyrrolidinyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[1-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]- [ACD/Index Name]
1-(2,5-Dioxo-1-o-tolyl-pyrrolidin-3-yl)-piperidine-4-carboxylic acid amide
1-[1-(2-methylphenyl)-2,5-dioxoazolidin-3-yl]piperidine-4-carboxamide
1-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
524057-93-0 [RN]
c17h21n3o3

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

BAS 06107551 [DBID]
MLS000062861 [DBID]
SMR000073792 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 609.2±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: 322.3±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.37
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.61
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.36
Polar Surface Area: 84 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 242.8±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) =  -0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-013  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  2340
       log Kow used: -0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58769 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 :   2.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.339E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.80  (KowWin est)
  Log Kaw used:  -14.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6570
   Biowin2 (Non-Linear Model)     :   0.3955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1184  (months      )
   Biowin4 (Primary Survey Model) :   3.2416  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0136
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0813
 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):  2.89E-008 Pa (2.17E-010 mm Hg)
  Log Koa (Koawin est  ): 13.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  4.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.4101 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.848 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    :  4931
      Log Koc:  3.693 

 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: -0.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.663E+012  hours   (1.943E+011 days)
    Half-Life from Model Lake : 5.086E+013  hours   (2.119E+012 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       1.8e-005        1.7          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




                    

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