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Home Page Flashcards coluracetam C19H23N3O3 structure - Flashcards

coluracetam C19H23N3O3 structure – Flashcards

Flashcard maker : Jaxon Wilson

C19H23N3O3 structure
Molecular Formula C19H23N3O3
Average mass 341.404 Da
Density 1.3±0.1 g/cm3
Boiling Point 634.1±55.0 °C at 760 mmHg
Flash Point 337.3±31.5 °C
Molar Refractivity 95.3±0.3 cm3
Polarizability 37.8±0.5 10-24cm3
Surface Tension 61.1±3.0 dyne/cm
Molar Volume 264.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-17553
      DMSO 47 mg/mL ; Water <1 mg/mL ; Ethanol 47 mg/mL ; MedChem Express HY-17553
  • Miscellaneous

    • Appearance:

      Not Available Novochemy
      [NC-33034]

    • Safety:

      20/21/22 Novochemy
      [NC-33034]
      20/21/36/37/39 Novochemy
      [NC-33034]
      GHS07; GHS09 Novochemy
      [NC-33034]
      H332; H403 Novochemy
      [NC-33034]
      P301+P310; P337+P313 Novochemy
      [NC-33034]
      Warning Novochemy
      [NC-33034]
      Xn Novochemy
      [NC-33034]

    • Bio Activity:

      Coluracetam(MKC-231) is a new choline uptake enhancer. MedChem Express
      Coluracetam(MKC-231) is a new choline uptake enhancer.; IC50 value:; Target:; in vitro: MKC-231 (10(-10)-10(-6) moll) significantly increased high affinity choline uptake (HACU) when it was incubated with the hippocampal synaptosomes of ethylcholine mustard aziridinium ion (AF64A) treated rats, but not of normal rats. MedChem Express HY-17553
      Coluracetam(MKC-231) is a new choline uptake enhancer.;IC50 value:;Target:;In vitro: MKC-231 (10(-10)-10(-6) moll) significantly increased high affinity choline uptake (HACU) when it was incubated with the hippocampal synaptosomes of ethylcholine mustard aziridinium ion (AF64A) treated rats, but not of normal rats. MKC-231 did not affect the AChE activity, [3H]- quinuclidinyl benzilate binding, and [3H]-pirenzepine binding [1].;In vivo: Oral administration of MKC-231 (1-10 mg/kg) significantly improved the learning deficits in the Morris’ water maze of AF64A-treated rats, but it did not produce any significant side effects, like tremor, salivation or hypothermia, which were observed in rats treated with high doses of tacrine [1]. In acute behavioral experiments, MKC-231 and THA had no significant effect on AF64A-induced memory deficits at any doses tested (0.3, 1.0 and 3.0 mg/kg), whereas Dup 996, at a dose of 1.0 mg/kg, significantly improved memory deficits. In chronic experimen MedChem Express HY-17553
      Others MedChem Express HY-17553

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

Density: 1.3±0.1 g/cm3
Boiling Point: 634.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 337.3±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 9.37
ACD/KOC (pH 5.5): 101.63
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 55.11
ACD/KOC (pH 7.4): 597.46
Polar Surface Area: 75 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 264.3±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) = 2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 563.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): 242.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.9E-012 (Modified Grain method)
 Subcooled liquid VP: 6.52E-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): 32.12
 log Kow used: 2.74 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3578.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.23E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.056E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.74 (KowWin est)
 Log Kaw used: -12.299 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.039
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2240
 Biowin2 (Non-Linear Model) : 0.9971
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0369 (months )
 Biowin4 (Primary Survey Model) : 3.4919 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0693
 Biowin6 (MITI Non-Linear Model): 0.0271
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.8609
 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): 8.69E-008 Pa (6.52E-010 mm Hg)
 Log Koa (Koawin est ): 15.039
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 34.5 
 Octanol/air (Koa) model: 269 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 229.7012 E-12 cm3/molecule-sec
 Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.559 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.43E+005
 Log Koc: 5.155 

 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 = 1.407 (BCF = 25.54)
 log Kow used: 2.74 (estimated)

 Volatilization from Water:
 Henry LC: 1.23E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.795E+010 hours (3.665E+009 days)
 Half-Life from Model Lake : 9.595E+011 hours (3.998E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 4.00 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.89 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 0.000145 1.12 1000 
 Water 12.3 1.44e+003 1000 
 Soil 87.5 2.88e+003 1000 
 Sediment 0.172 1.3e+004 0 
 Persistence Time: 2.54e+003 hr

Click to predict properties on the Chemicalize site

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