ChemSpider 2D Image | Etimizol | C9H14N4O2

Etimizol

  • Molecular FormulaC9H14N4O2
  • Average mass210.233 Da
  • Monoisotopic mass210.111679 Da
  • ChemSpider ID5934

More details:

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

1-Ethyl-N,N'-dimethyl-1H-imidazol-4,5-dicarboxamid [German] [ACD/IUPAC Name]
1-Ethyl-N,N'-dimethyl-1H-imidazole-4,5-dicarboxamide [ACD/IUPAC Name]
1-Éthyl-N,N'-diméthyl-1H-imidazole-4,5-dicarboxamide [French] [ACD/IUPAC Name]
1H-Imidazole-4,5-dicarboxamide, 1-ethyl-N,N'-dimethyl-
1H-Imidazole-4,5-dicarboxamide, 1-ethyl-N4,N5-dimethyl- [ACD/Index Name]
64-99-3 [RN]
Ethimizol
Etimizol
NG2MF3646P
[1-ethyl-5-(N-methylcarbamoyl)imidazol-4-yl]-N-methylcarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0689/0032107 [DBID]
BAS 02077883 [DBID]
BRN 0525707 [DBID]
CBDivE_002342 [DBID]
Enamine_000205 [DBID]
SDCCGMLS-0064602.P001 [DBID]
ZINC00004504 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Etimizol(Ethymisole; Antiffine; Ethylnorantifein) was shown to relieve amnesia effectively in the origin of which there is the hypoxic component (hypobaric hypoxia, actinomycin D, mechanical injury of the brain). MedChem Express HY-13918
      Etimizol(Ethymisole; Antiffine; Ethylnorantifein) was shown to relieve amnesia effectively in the origin of which there is the hypoxic component (hypobaric hypoxia, actinomycin D, mechanical injury of the brain). ;IC50 Value: ;Target: Etimizol has a catalytic effect on the respiratory center and belongs to the group of respiratory analeptics, however, it activates adrenokortikotropnuyu pituitary function, which leads to increased levels of glucocorticosteroids in the blood. There is also evidence that short etimizol improves memory and increases mental performance.;In vitro:;In vivo: The time interval between administration ofetimizol (3 mg/kg) and the onset of learning varied between 0.5 and 3 h in the several series. Etimizol did not facilitate the learning in rats whatever the time of administration and biological modality of reinforcement [1]. After administration of etimizol at doses of 10 or 1 mg/loop mean residence time of etimizol in the loop was 20.1 and 7.6 min, respe MedChem Express HY-13918
      Etimizol(Ethymisole; Antiffine; Ethylnorantifein) was shown to relieve amnesia effectively in the origin of which there is the hypoxic component (hypobaric hypoxia, actinomycin D, mechanical injury of the brain). MedChem Express http://www.medchemexpress.com/Napabucasin.html
      Others MedChem Express HY-13918

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

Density: 1.3±0.1 g/cm3
Boiling Point: 563.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.5±25.9 °C
Index of Refraction: 1.587
Molar Refractivity: 55.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.07
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.80
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.80
Polar Surface Area: 76 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 165.9±7.0 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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-010  (Modified Grain method)
    Subcooled liquid VP: 6.39E-008 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):  7966
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.705E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -11.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0678
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9553  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3988
   Biowin6 (MITI Non-Linear Model):   0.2379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6078
 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):  8.52E-006 Pa (6.39E-008 mm Hg)
  Log Koa (Koawin est  ): 12.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1324 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.197E+009  hours   (2.582E+008 days)
    Half-Life from Model Lake :  6.76E+010  hours   (2.817E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.61e-005       5.95         1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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