ChemSpider 2D Image | (-)-Etomidate | C14H16N2O2

(-)-Etomidate

  • Molecular FormulaC14H16N2O2
  • Average mass244.289 Da
  • Monoisotopic mass244.121185 Da
  • ChemSpider ID4892424

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-Etomidate
1-[(1S)-1-Phényléthyl]-1H-imidazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Imidazole-5-carboxylic acid, 1-[(1S)-1-phenylethyl]-, ethyl ester [ACD/Index Name]
3-[(1S)-1-phenylethyl]-4-imidazolecarboxylic acid ethyl ester
Ethyl 1-[(1S)-1-phenylethyl]-1H-imidazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-1-[(1S)-1-phenylethyl]-1H-imidazol-5-carboxylat [German] [ACD/IUPAC Name]
Etomidate [INN] [USAN] [Wiki]
1356460-29-1 [RN]
3-((S)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester
33125-97-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00016817-01 [DBID]
ZINC03635748 [DBID]

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

    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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