PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Midazolam | C18H13ClFN3

Midazolam

  • Molecular FormulaC18H13ClFN3
  • Average mass325.767 Da
  • Monoisotopic mass325.078217 Da
  • ChemSpider ID4047

More details:



Featured data source



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

200-659-6 [EINECS]
261-774-5 [EINECS]
261-776-6 [EINECS]
4H-Imidazo(1,5-a)(1,4)benzodiazepine, 8-chloro-6-(2-fluorophenyl)-1-methyl-
4H-Imidazo[1,5-a][1,4]benzodiazepine, 8-chloro-6-(2-fluorophenyl)-1-methyl- [ACD/Index Name]
59467-70-8 [RN]
59467-96-8 [RN]
8-Chlor-6-(2-fluorphenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin [German] [ACD/IUPAC Name]
8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine [ACD/IUPAC Name]
8-Chloro-6-(2-fluorophényl)-1-méthyl-4H-imidazo[1,5-a][1,4]benzodiazépine [French] [ACD/IUPAC Name]
More...

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

4497 [DBID]
R60L0SM5BC [DBID]
BRN 0625572 [DBID]
C07524 [DBID]
D00550 [DBID]
DEA No. 2884 [DBID]
nchembio747-comp32 [DBID]
Ro 21-3981 [DBID]
UC429_SIGMA [DBID]
UNII:R60L0SM5BC [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Organofluoride; Drug; Adjuvant, Anesthesia; Anti-Anxiety Agent; GABA Modulator; Hypnotic and Sedative; Anesthetic, Intravenous; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D2859
    • Safety:

      IRRITANT Matrix Scientific 099652
      N05CD08 Wikidata Q423071
  • Gas Chromatography
    • Retention Index (Kovats):

      2558 (estimated with error: 89) NIST Spectra mainlib_352157, replib_120388, replib_248238, replib_312930, replib_335062
      2620 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 59467708; Active phase: OV-1; Data type: Kovats RI; Authors: Schutz, H., Modern screening strategies in analytical toxicology with special regard to new benzodiazepines, Z. Rechtsmed., 100, 1988, 19-37.) NIST Spectra nist ri
      2580 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 59467708; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Maurer, H.; Pfleger, K., Identification and differentiation of benzodiazepines and their metabolites in urine by computerized gas chromatography-mass spectrometry, J. Chromatogr., 422, 1987, 85-101.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2604.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.22 m; Column type: Packed; CAS no: 59467708; Active phase: OV-101; Carrier gas: Mixture; Substrate: Chromosorb WHP; Data type: Normal alkane RI; Authors: Miller, L.G.; Friedman, H.; Greenblatt, D.J., Measurement of clonazepam by electron-capture gas-liquid chromatography with application to single-dose pharmacokinetics, J. Anal. Toxicol., 11, 1987, 55-57.) NIST Spectra nist ri
      2594.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 320 C; End time: 5 min; Start time: 0.5 min; CAS no: 59467708; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Song, S.M.; Marriott, P.; Wynne, P., Comprehensive two-dimensional gas chromatography-quadrupole mass spectrometric analysis of drugs, J. Chromatogr. A, 1058, 2004, 223-232.) NIST Spectra nist ri
      2599.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 130 0C (0.6 min) ^ 25 0C/min -> 220 0C ^ 5 0C/min -> 290 0C (2 min); CAS no: 59467708; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vuori, E., Quantitative screening for benzodiazepines in blood by dual-column gas chromatography and comparison of the results with urine immunoassay, J. Anal. Toxicol., 24, 2000, 46-53.) NIST Spectra nist ri
      2593 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 120 C; End T: 320 C; End time: 1 min; Start time: 1 min; CAS no: 59467708; Active phase: HP-5; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Lillsunde, P.; Michelson, L.; Forsstrom, T.; Korte, T.; Schultz, E.; Ariniemi, K.; Portman, M.; Sihvonen, M.-L.; Seppala, T., Comprehensive drug screening in blood for detecting abused drugs or drugs potentially hazardous for traffic safety, Forensic Sci. Int., 77, 1996, 191-210.) NIST Spectra nist ri
      2608.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: .5 K/min; Start T: 100 C; End T: 310 C; End time: 10 min; Start time: 2 min; CAS no: 59467708; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Drummer, O.H.; Horomidis, S.; Kourtis, S.K.; Syrjanen, M.L.; Tippet, P., Capillary gas chromatographic drug screen for use in forensic toxicology, J. Anal. Toxicol., 18, 1994, 134-138.) NIST Spectra nist ri
      2589.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 210 C; End T: 285 C; CAS no: 59467708; Active phase: Ultra-2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Gaillard, Y.; Gay-Montchamp, J.-P.; Ollagnier, M., Simultaneous screening and quantitation of alpidem, zolpidem, buspirone and benzodiazepines by dual-channel gas chromatography using electron-capture and nitrogen-phosphorus detection after solid-phase extraction, J. Chromatogr., 622, 1993, 197-208.) NIST Spectra nist ri
    • Retention Index (Linear):

      2559 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 59467708; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 59467708; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri
      2683.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 59467708; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) 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: 496.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.3±31.5 °C
Index of Refraction: 1.671
Molar Refractivity: 89.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 58.05
ACD/KOC (pH 5.5): 439.87
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.57
ACD/KOC (pH 7.4): 1565.35
Polar Surface Area: 30 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 239.8±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-009  (Modified Grain method)
    MP  (exp database):  159 deg C
    Subcooled liquid VP: 1.21E-007 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):  0.1343
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.634E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -8.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3453
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7909  (months      )
   Biowin4 (Primary Survey Model) :   3.1573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1820
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7087
 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):  1.61E-005 Pa (1.21E-007 mm Hg)
  Log Koa (Koawin est  ): 13.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  4.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.87 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8175 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.854E+005
      Log Koc:  5.586 

 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 = 2.635 (BCF = 431.8)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.774E+007  hours   (1.573E+006 days)
    Half-Life from Model Lake : 4.117E+008  hours   (1.716E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.000528        2.22         1000       
   Water     8.05            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.34            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement