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ChemSpider 2D Image | Miconazole | C18H14Cl4N2O

Miconazole

  • Molecular FormulaC18H14Cl4N2O
  • Average mass416.129 Da
  • Monoisotopic mass413.986023 Da
  • ChemSpider ID4044

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(±)-Miconazole
1-(2,4-dichloro-β-((2,4-dichlorobenzyl)oxy)phenethyl) imidazole
1-[2-(2,4-Dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole
1-[2-(2,4-dichlorophenyl)-2-{[(2,4-dichlorophenyl)methyl]oxy}ethyl]-1H-imidazole
1-[2,4-Dichloro-b-[(2,4-dichlorobenzyl)oxy]phenethyl]imidazole
1-{2-[(2,4-Dichlorbenzyl)oxy]-2-(2,4-dichlorphenyl)ethyl}-1H-imidazol [German] [ACD/IUPAC Name]
1-{2-[(2,4-Dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole [ACD/IUPAC Name]
1-{2-[(2,4-Dichlorobenzyl)oxy]-2-(2,4-dichlorophényl)éthyl}-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-
1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45V2100TWW [DBID]
AIDS007318 [DBID]
AIDS-007318 [DBID]
BRN 0965511 [DBID]
C90U92KSVX [DBID]
CCRIS 4693 [DBID]
CCRIS 7924 [DBID]
CHEBI:6923 [DBID]
CPD-4501 [DBID]
D00416 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-20390]
      white solid LGC Standards LGCFOR0074.00
    • Safety:

      20/21/22 Novochemy [NC-20390]
      20/21/36/37/39 Novochemy [NC-20390]
      A01AB09 Wikidata Q410534
      A07AC01 Wikidata Q410534
      D01AC02 Wikidata Q410534
      G01AF04 Wikidata Q410534
      GHS07; GHS09 Novochemy [NC-20390]
      H304; H403 Novochemy [NC-20390]
      IRRITANT Matrix Scientific 090792
      J02AB01 Wikidata Q410534
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-20390]
      R22 Novochemy [NC-20390]
      S02AA13 Wikidata Q410534
      Warning Novochemy [NC-20390]
    • Target Organs:

      Potassium Channel inhibitor;NOS inhibitor;Antibiotic TargetMol T0344
    • Chemical Class:

      A member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 2,4-dichlorobenzyl group. ChEBI CHEBI:82892
    • Therapeutical Effect:

      Antifungal Agents Sean Ekins
    • Bio Activity:

      Antifungal MedChem Express HY-B0454
      Anti-infection MedChem Express HY-B0454
      Anti-infection; MedChem Express HY-B0454
      Miconazole (Monistat) is an imidazole antifungal agent. MedChem Express
      Miconazole (Monistat) is an imidazole antifungal agent.; Target: Antifungal; Miconazole is an imidazole antifungal agent, developed by Janssen Pharmaceutica, commonly applied topically to the skin or to mucous membranes to cure fungal infections. MedChem Express HY-B0454
      Miconazole (Monistat) is an imidazole antifungal agent.;Target: AntifungalMiconazole is an imidazole antifungal agent, developed by Janssen Pharmaceutica, commonly applied topically to the skin or to mucous membranes to cure fungal infections. It works by inhibiting the synthesis of ergosterol, a critical component of fungal cell membranes. It can also be used against certain species of Leishmania protozoa which are a type of unicellular parasite that also contain ergosterol in their cell membranes. In addition to its antifungal and antiparasitic actions, it also has some antibacterial properties. Miconazole is also used in Ektachrome film developing in the final rinse of the Kodak E-6 process and similar Fuji CR-56 process, replacing formaldehyde. Fuji Hunt also includes miconazole as a final rinse additive in their formulation of the C-41RA rapid access color negative developing process. From Wikipedia. MedChem Express HY-B0454
      Microbiology & Virology; Membrane Transporter/Ion Channel TargetMol T0344
      Potassium Channel ;iNOS, eNOS ;14-?? Demethylase TargetMol T0344
  • Gas Chromatography
    • Retention Index (Kovats):

      2991 (estimated with error: 89) NIST Spectra mainlib_107110, replib_248446
      2962 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 22916478; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2963.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 290 C; Start time: 1 min; CAS no: 22916478; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Neill, G.P.; Davies, N.W.; McLean, S., Automated screening procedure using gas chromatography-mass spectrometry for identification of drugs after their extraction from biological samples, J. Chromatogr., 565, 1991, 207-224.) NIST Spectra nist ri
      2980 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 22916478; 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):

      2980 (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: 22916478; 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: 1.4±0.1 g/cm3
Boiling Point: 555.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 289.5±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 104.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 2100.56
ACD/KOC (pH 5.5): 3901.23
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 25598.67
ACD/KOC (pH 7.4): 47542.77
Polar Surface Area: 27 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 296.0±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  0.01114
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.700E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -6.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5276
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4445  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5763  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4418
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8374
 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):  2.53E-006 Pa (1.9E-008 mm Hg)
  Log Koa (Koawin est  ): 13.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  4.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7387 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.137E+004
      Log Koc:  4.788 

 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 = 4.114 (BCF = 1.299e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.875E+005  hours   (2.031E+004 days)
    Half-Life from Model Lake : 5.318E+006  hours   (2.216E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.015           4.3          1000       
   Water     1.18            4.32e+003    1000       
   Soil      47.7            8.64e+003    1000       
   Sediment  51.1            3.89e+004    0          
     Persistence Time: 1.03e+004 hr




                    

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