ChemSpider 2D Image | (R)-metomidate | C13H14N2O2

(R)-metomidate

  • Molecular FormulaC13H14N2O2
  • Average mass230.262 Da
  • Monoisotopic mass230.105530 Da
  • ChemSpider ID960555

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-metomidate
1-[(1R)-1-Phényléthyl]-1H-imidazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Imidazole-5-carboxylic acid, 1-[(1R)-1-phenylethyl]-, methyl ester [ACD/Index Name]
61045-91-8 [RN]
Methyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate [ACD/IUPAC Name]
Methyl-1-[(1R)-1-phenylethyl]-1H-imidazol-5-carboxylat [German] [ACD/IUPAC Name]
(+)-Metomidate
(R)-(+)-methyl 1-[1-phenylethyl]-1H-imidazole-5-carboxylate
226-368-4 [EINECS]
3-[(1R)-1-phenylethyl]-4-imidazolecarboxylic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NUP88P9UDR [DBID]
UNII:NUP88P9UDR [DBID]
UNII-NUP88P9UDR [DBID]
ZINC00869987 [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: 379.4±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 183.2±20.9 °C
    Index of Refraction: 1.568
    Molar Refractivity: 66.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.42
    ACD/KOC (pH 5.5): 367.82
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.62
    ACD/KOC (pH 7.4): 383.95
    Polar Surface Area: 44 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 40.4±7.0 dyne/cm
    Molar Volume: 202.4±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-006  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  195
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  579.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.500E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -5.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9402
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8525  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4194
   Biowin6 (MITI Non-Linear Model):   0.3697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4320
 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):  0.00495 Pa (3.71E-005 mm Hg)
  Log Koa (Koawin est  ): 8.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000606 
       Octanol/air (Koa) model:  4.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0214 
       Mackay model           :  0.0463 
       Octanol/air (Koa) model:  0.00322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5168 E-12 cm3/molecule-sec
      Half-Life =     0.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  535.8
      Log Koc:  2.729 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.276 (BCF = 18.89)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+004  hours   (669.5 days)
    Half-Life from Model Lake : 1.754E+005  hours   (7309 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.542           13.9         1000       
   Water     22.1            360          1000       
   Soil      77.2            720          1000       
   Sediment  0.173           3.24e+003    0          
     Persistence Time: 583 hr

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