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ChemSpider 2D Image | Nefiracetam | C14H18N2O2

Nefiracetam

  • Molecular FormulaC14H18N2O2
  • Average mass246.305 Da
  • Monoisotopic mass246.136826 Da
  • ChemSpider ID64299

More details:



Featured data source



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

(2-(2-Oxopyrrolidin-1-yl)-N-(2,6-dimethylphenyl)-acetamide)
1JK12GX30N
1-Pyrrolidineacetamide, N-(2,6-dimethylphenyl)-2-oxo- [ACD/Index Name]
2-(2-Oxo-1-pyrrolidinyl)-N-(2,6-dimethylphenyl)acetamide
6710
77191-36-7 [RN]
Dmmpa
MFCD00209882 [MDL number]
N-(2,6-Dimethylphenyl)-2-(2-oxo-1-pyrrolidinyl)acetamid [German] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)-2-(2-oxo-1-pyrrolidinyl)acetamide [ACD/IUPAC Name]
More...

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

DM-9384 [DBID]
DZL 221 [DBID]
BRN 6848330 [DBID]
CCRIS 6729 [DBID]
DM 9384 [DBID]
DZL-221 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22 LKT Labs [N1721]
      H302 H319 LKT Labs [N1721]
      None LKT Labs [N1721]
      Xn LKT Labs [N1721]
    • Target Organs:

      GABAR agonist TargetMol T0169
    • Bio Activity:

      Acetylcholine (Nicotinic) Receptors Tocris Bioscience 2851
      Cognitive enhancer Tocris Bioscience 2851
      Cognitive enhancer that displays various pharmacological effects. Activates L/N-type calcium channels, cholinergic, monoaminergic and GABAergic systems. Displays potent neuroprotective action in the r etinal ischemia-reperfusion model in vivo. Tocris Bioscience 2851
      Cognitive enhancer that displays various pharmacological effects. Activates L/N-type calcium channels, cholinergic, monoaminergic and GABAergic systems. Displays potent neuroprotective action in the retinal ischemia-reperfusion model in vivo. Tocris Bioscience 2851
      GABA Receptor MedChem Express HY-B0340
      GABAR TargetMol T0169
      Ion Channels Tocris Bioscience 2851
      Ligand-gated Ion Channels Tocris Bioscience 2851
      Membrane Tranporter/Ion Channel MedChem Express HY-B0340
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-B0340
      Nefiracetam is a GABAergic, cholinergic, and monoaminergic neuronal systems enhancer for Ro 5-4864-induced convulsions.; Target: GABA Receptor; Nefiracetam induces a short-term depression of ACh-evoked currents at submicromolar concentrations (0.01-0.1 ?M) and a long-term enhancement of the currents at micromolar concentrations (1-10 ?M). MedChem Express HY-B0340
      Neuroscience TargetMol T0169

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

Density: 1.2±0.1 g/cm3
Boiling Point: 458.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.1±25.4 °C
Index of Refraction: 1.594
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.06
ACD/KOC (pH 5.5): 111.11
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.06
ACD/KOC (pH 7.4): 111.13
Polar Surface Area: 49 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 207.4±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-009  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  937.5
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3936.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.354E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -8.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1599
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4488
   Biowin6 (MITI Non-Linear Model):   0.3319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6636
 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):  5.05E-005 Pa (3.79E-007 mm Hg)
  Log Koa (Koawin est  ): 8.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0594 
       Octanol/air (Koa) model:  7.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.682 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.00631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2361 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  343
      Log Koc:  2.535 

 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: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.009E+006  hours   (3.754E+005 days)
    Half-Life from Model Lake : 9.828E+007  hours   (4.095E+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       0.00555         5.94         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 977 hr




                    

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