ChemSpider 2D Image | N-Methyl-1-(4-methylphenyl)-5-oxo-3-pyrrolidinecarboxamide | C13H16N2O2

N-Methyl-1-(4-methylphenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC13H16N2O2
  • Average mass232.278 Da
  • Monoisotopic mass232.121185 Da
  • ChemSpider ID2120980

More details:






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

3-Pyrrolidinecarboxamide, N-methyl-1-(4-methylphenyl)-5-oxo- [ACD/Index Name]
N-Methyl-1-(4-methylphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-Methyl-1-(4-methylphenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-Méthyl-1-(4-méthylphényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
5-Oxo-1-p-tolyl-pyrrolidine-3-carboxylic acid methylamide
N-methyl[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carboxamide
N-methyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

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

BAS 00583788 [DBID]
MLS000106388 [DBID]
SMR000103355 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 554.5±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.1±29.8 °C
Index of Refraction: 1.566
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.26
ACD/KOC (pH 5.5): 62.35
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.26
ACD/KOC (pH 7.4): 62.35
Polar Surface Area: 49 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 196.8±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-008  (Modified Grain method)
    Subcooled liquid VP: 8.9E-007 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):  885.2
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.664E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -8.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1119
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8549  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4010
   Biowin6 (MITI Non-Linear Model):   0.2214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3333
 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):  0.000119 Pa (8.9E-007 mm Hg)
  Log Koa (Koawin est  ): 9.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  0.000247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.477 
       Mackay model           :  0.669 
       Octanol/air (Koa) model:  0.0194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1881 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.8
      Log Koc:  2.290 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.066E+007  hours   (8.606E+005 days)
    Half-Life from Model Lake : 2.253E+008  hours   (9.389E+006 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       0.00133         6.9          1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 987 hr




                    

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