ChemSpider 2D Image | Bemegride | C8H13NO2

Bemegride

  • Molecular FormulaC8H13NO2
  • Average mass155.194 Da
  • Monoisotopic mass155.094635 Da
  • ChemSpider ID2220

More details:



Featured data source



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

2,6-Piperidinedione, 4-ethyl-4-methyl- [ACD/Index Name]
200-588-0 [EINECS]
4-Ethyl-4-methyl-2,6-piperidindion [German] [ACD/IUPAC Name]
4-Ethyl-4-methyl-2,6-piperidinedione [ACD/IUPAC Name]
4-Éthyl-4-méthyl-2,6-pipéridinedione [French] [ACD/IUPAC Name]
4-Ethyl-4-methylpiperidine-2,6-dione
511
57DQA39DO2
64-65-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

111899_ALDRICH [DBID]
D01957 [DBID]
NCGC00016288-01 [DBID]
NP 13 [DBID]
NSC 58187 [DBID]
NSC168667 [DBID]
NSC58187 [DBID]
Prestwick0_000882 [DBID]
Prestwick1_000882 [DBID]
SPBio_002883 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      GABAR antagonist TargetMol T1396
    • Bio Activity:

      Bemegride is a central nervous system stimulant and antidote for barbiturate poisoning. MedChem Express
      Bemegride is a central nervous system stimulant and antidote for barbiturate poisoning.; target: GABAA receptor ; Bemegride has an antagonistic action on the GABAA receptor, suppressing both GABA- and pentobarbitone-evoked whole-cell currents to similar extents. MedChem Express HY-B1326
      Bemegride is a central nervous system stimulant and antidote for barbiturate poisoning.;Target: GABAA receptor Bemegride has an antagonistic action on the GABAA receptor, suppressing both GABA- and pentobarbitone-evoked whole-cell currents to similar extents. [1] Long-term oral administration to the rat of barbitone, alone or together with the analeptics bemegride or pentylenetetrazol, show that the intensity of the withdrawal syndrome generally parallels the degree of associated CNS depression. [2] MedChem Express HY-B1326
      GABA Receptor MedChem Express HY-B1326
      GABAR TargetMol T1396
      Membrane Tranporter/Ion Channel MedChem Express HY-B1326
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-B1326
      Neuroscience TargetMol T1396
  • Gas Chromatography
    • Retention Index (Kovats):

      1288 (estimated with error: 89) NIST Spectra mainlib_231873, replib_59500, replib_291210
      1309 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.49 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 275 C; End time: 15 min; Start time: 2 min; CAS no: 64653; Active phase: SE-30; Phase thickness: 1.14 um; Data type: Kovats RI; Authors: Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 27(1), 1982, 49-60.) NIST Spectra nist ri
      1314 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 300 C; End time: 12 min; Start time: 2 min; CAS no: 64653; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.45 um; Data type: Kovats RI; Authors: Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 27(1), 1982, 49-60.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1313.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 64653; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Georgakopoulos, C.G.; Kiburis, J.C.; Jurs, P.C., Prediction of Gas Chromatographic Relative Retention Times of Stimulants and Narcotics, Anal. Chem., 63(18), 1991, 2021-2024.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 282.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 125.8±18.9 °C
Index of Refraction: 1.449
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.82
ACD/KOC (pH 5.5): 122.87
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.82
ACD/KOC (pH 7.4): 122.86
Polar Surface Area: 46 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 151.5±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-007  (Modified Grain method)
    MP  (exp database):  126.5 deg C
    Subcooled liquid VP: 6.77E-006 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):  2.582e+004
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.204E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -5.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4897
   Biowin2 (Non-Linear Model)     :   0.2853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4077
   Biowin6 (MITI Non-Linear Model):   0.3511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1287
 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):  0.000903 Pa (6.77E-006 mm Hg)
  Log Koa (Koawin est  ): 6.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00332 
       Octanol/air (Koa) model:  2.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  2.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7066 E-12 cm3/molecule-sec
      Half-Life =     1.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.89
      Log Koc:  1.689 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9269  hours   (386.2 days)
    Half-Life from Model Lake : 1.012E+005  hours   (4218 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       0.712           29.5         1000       
   Water     47.5            900          1000       
   Soil      51.7            1.8e+003     1000       
   Sediment  0.0941          8.1e+003     0          
     Persistence Time: 783 hr




                    

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