ChemSpider 2D Image | Metyrapone | C14H14N2O

Metyrapone

  • Molecular FormulaC14H14N2O
  • Average mass226.274 Da
  • Monoisotopic mass226.110611 Da
  • ChemSpider ID4030

More details:



Featured data source



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

1404
1-Propanone, 2-methyl-1,2-di-3-pyridinyl- [ACD/Index Name]
200-206-2 [EINECS]
2-Methyl-1,2-di(3-pyridinyl)-1-propanon [German] [ACD/IUPAC Name]
2-Methyl-1,2-di(3-pyridinyl)-1-propanone [ACD/IUPAC Name]
2-Méthyl-1,2-di(3-pyridinyl)-1-propanone [French] [ACD/IUPAC Name]
2-Methyl-1,2-di(pyridin-3-yl)propan-1-one
2-Methyl-1,2-dipyridin-3-ylpropan-1-on
2-méthyl-1,2-dipyridin-3-ylpropan-1-one
54-36-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

856525_ALDRICH [DBID]
C07205 [DBID]
CCRIS 4693 [DBID]
CHEBI:6911 [DBID]
D00410 [DBID]
EU-0009322 [DBID]
HSDB 2500 [DBID]
LI7 [DBID]
MFCD00006397 [DBID]
NCGC00016242-01 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-26813]
    • Safety:

      20/21/22 Novochemy [NC-26813]
      20/21/36/37/39 Novochemy [NC-26813]
      GHS07; GHS09 Novochemy [NC-26813]
      H332; H403 Novochemy [NC-26813]
      P301+P310; P337+P313 Novochemy [NC-26813]
      R52/53 Novochemy [NC-26813]
      V04CD01 Wikidata Q821641
      Warning Novochemy [NC-26813]
    • Target Organs:

      Camphor 5-monooxygenase TargetMol T0293
    • Chemical Class:

      An aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 1 and 4 are replaced by pyridin-3-yl groups. A steroid 11<stereo>beta</stereo>-monooxygenase (EC 1.14.15.4) i nhibitor, it is used in the diagnosis of adrenal insufficiency. ChEBI CHEBI:44241
    • Bio Activity:

      11-? hydroxylase inhibitor Tocris Bioscience 3292
      11-beta hydroxylase inhibitor Tocris Bioscience 3292
      Camphor 5-monooxygenase TargetMol T0293
      Cytochrome P450 MedChem Express HY-B1232
      Cytochrome P450 inhibitor. Blocks glucocorticoid synthesis via inhibition of steroid 11-? hydroxylase (CYP11B1) activity (IC50 = 7.83 ?M). Also inhibits CYP3A4 and cytochrome P450-mediated ?/?-1 hydro xylase activity. Tocris Bioscience 3292
      Cytochrome P450 inhibitor. Blocks glucocorticoid synthesis via inhibition of steroid 11-? hydroxylase (CYP11B1) activity (IC50 = 7.83 ?M). Also inhibits CYP3A4 and cytochrome P450-mediated ?/?-1 hydroxylase activity. Tocris Bioscience 3292
      Cytochrome P450 inhibitor. Blocks glucocorticoid synthesis via inhibition of steroid 11-beta hydroxylase (CYP11B1) activity (IC50 = 7.83 muM). Also inhibits CYP3A4 and cytochrome P450-mediated omega/omega-1 hydroxylase activity. Tocris Bioscience 3292
      Enzyme TargetMol T0293
      Enzymes Tocris Bioscience 3292
      Hydroxylases Tocris Bioscience 3292
      Metabolism/Protease MedChem Express HY-B1232
      Metabolism/Protease; MedChem Express HY-B1232
      Metyrapone is an inhibitor of cytochrome P450-mediated ?/?-1 hydroxylase activity and CYP11B1.; Target: CYP11B1; Metyrapone is a drug used in the diagnosis of adrenal insufficiency and occasionally in the treatment of Cushing's syndrome (hypercortisolism). MedChem Express HY-B1232
  • Gas Chromatography
    • Retention Index (Kovats):

      1804 (estimated with error: 89) NIST Spectra mainlib_235401, replib_119342
    • Retention Index (Normal Alkane):

      1860 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 54364; 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
    • Retention Index (Linear):

      1860 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 54364; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) 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: 384.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 189.3±28.8 °C
Index of Refraction: 1.565
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.13
ACD/KOC (pH 5.5): 176.20
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.45
ACD/KOC (pH 7.4): 199.27
Polar Surface Area: 43 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 202.0±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000141  (Modified Grain method)
    MP  (exp database):  50.5 deg C
    Subcooled liquid VP: 0.000242 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):  797.4
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3491.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.265E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -10.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1536
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0362  (months      )
   Biowin4 (Primary Survey Model) :   3.3081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2239
   Biowin6 (MITI Non-Linear Model):   0.0633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4695
 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):  0.0323 Pa (0.000242 mm Hg)
  Log Koa (Koawin est  ): 11.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-005 
       Octanol/air (Koa) model:  0.191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00335 
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2132 E-12 cm3/molecule-sec
      Half-Life =     4.833 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4941
      Log Koc:  3.694 

 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 = -0.096 (BCF = 0.8019)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.685E+008  hours   (1.535E+007 days)
    Half-Life from Model Lake :  4.02E+009  hours   (1.675E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.83e-005       116          1000       
   Water     25.8            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.78e+003 hr




                    

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