ChemSpider 2D Image | 1-Methyl-3-[(2S)-1-methyl-2-pyrrolidinyl]-2(1H)-pyridinone | C11H16N2O

1-Methyl-3-[(2S)-1-methyl-2-pyrrolidinyl]-2(1H)-pyridinone

  • Molecular FormulaC11H16N2O
  • Average mass192.258 Da
  • Monoisotopic mass192.126266 Da
  • ChemSpider ID166312

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Methyl-3-[(2S)-1-methyl-2-pyrrolidinyl]-2(1H)-pyridinon [German] [ACD/IUPAC Name]
1-Methyl-3-[(2S)-1-methyl-2-pyrrolidinyl]-2(1H)-pyridinone [ACD/IUPAC Name]
1-Méthyl-3-[(2S)-1-méthyl-2-pyrrolidinyl]-2(1H)-pyridinone [French] [ACD/IUPAC Name]
2(1H)-Pyridinone, 1-methyl-3-(1-methyl-2-pyrrolidinyl)-, (S)-
2(1H)-Pyridinone, 1-methyl-3-[(2S)-1-methyl-2-pyrrolidinyl]- [ACD/Index Name]
1-Methyl-3-(1-methylpyrrolidyl-(2)-)pyridone
2(1H)-PYRIDINONE, 1-METHYL-3-(1-METHYL-2-PYRROLIDINYL)-,(S)-
59551-30-3 [RN]
N-Methylnicoton

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

Density: 1.1±0.1 g/cm3
Boiling Point: 350.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 159.1±18.3 °C
Index of Refraction: 1.558
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -2.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 172.0±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000414 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):  1.776e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9551e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.418E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -9.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6609
   Biowin2 (Non-Linear Model)     :   0.6785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2730
   Biowin6 (MITI Non-Linear Model):   0.0933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5069
 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):  0.0552 Pa (0.000414 mm Hg)
  Log Koa (Koawin est  ): 9.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-005 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00196 
       Mackay model           :  0.00433 
       Octanol/air (Koa) model:  0.0913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.5715 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  566.1
      Log Koc:  2.753 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.376E+007  hours   (2.24E+006 days)
    Half-Life from Model Lake : 5.865E+008  hours   (2.444E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000206        1.32         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

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