rac-Etomidate C14H16N2O2 structure

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Molecular Formula C14H16N2O2
Average mass 244.289 Da
Density 1.1±0.1 g/cm3
Boiling Point 391.5±17.0 °C at 760 mmHg
Flash Point 190.6±20.9 °C
Molar Refractivity 70.8±0.5 cm3
Polarizability 28.1±0.5 10-24cm3
Surface Tension 39.8±7.0 dyne/cm
Molar Volume 218.5±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      67 °C Jean-Claude Bradley Open Melting Point Dataset 17235, 22550
  • Miscellaneous
    • Target Organs:

      GABAR agonist TargetMol T1089
    • Compound Source:

      synthetic Microsource
      [01505599]
    • Bio Activity:

      . Zerenex Molecular
      [ZBioX-0642]
      GABAR TargetMol T1089
      Neuroscience TargetMol T1089
  • Gas Chromatography
    • Retention Index (Kovats):

      1879 (estimated with error: 89) NIST Spectra mainlib_248227
    • Retention Index (Normal Alkane):

      2008 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 33125972; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.6±20.9 °C
Index of Refraction: 1.562
Molar Refractivity: 70.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 48.77
ACD/KOC (pH 5.5): 554.09
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.35
ACD/KOC (pH 7.4): 583.35
Polar Surface Area: 44 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 218.5±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) = 3.06
 Log Kow (Exper. database match) = 3.05
 Exper. Ref: Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 384.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): 135.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.87E-006 (Modified Grain method)
 MP (exp database): 67 deg C
 Subcooled liquid VP: 1.95E-005 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): 63.2
 log Kow used: 3.05 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 178.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.34E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.003E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.05 (exp database)
 Log Kaw used: -5.523 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.573
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9335
 Biowin2 (Non-Linear Model) : 0.9956
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8215 (weeks )
 Biowin4 (Primary Survey Model) : 3.7291 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4271
 Biowin6 (MITI Non-Linear Model): 0.3754
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4580
 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): 0.0026 Pa (1.95E-005 mm Hg)
 Log Koa (Koawin est ): 8.573
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00115 
 Octanol/air (Koa) model: 9.18E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.04 
 Mackay model : 0.0845 
 Octanol/air (Koa) model: 0.00729 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.0325 E-12 cm3/molecule-sec
 Half-Life = 0.534 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.407 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0623 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 988.2
 Log Koc: 2.995 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
 Kb Half-Life at pH 8: 212.462 days 
 Kb Half-Life at pH 7: 5.817 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.648 (BCF = 44.51)
 log Kow used: 3.05 (expkow database)

 Volatilization from Water:
 Henry LC: 7.34E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.247E+004 hours (519.5 days)
 Half-Life from Model Lake : 1.362E+005 hours (5673 days)

 Removal In Wastewater Treatment:
 Total removal: 6.14 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.01 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 0.587 12.8 1000 
 Water 21.2 360 1000 
 Soil 77.8 720 1000 
 Sediment 0.39 3.24e+003 0 
 Persistence Time: 573 hr




 

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