Home Page Flashcards Alprazolam C17H13ClN4 structure - Flashcards

Alprazolam C17H13ClN4 structure – Flashcards

Flashcard maker : Kevin Stewart

Contents

Experimental Melting Point:
Experimental LogP:
Predicted Melting Point:
Safety:
Bio Activity:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₇H₁₃ClN₄
Average mass	308.765 Da
Density	1.4±0.1 g/cm³
Boiling Point	509.0±60.0 °C at 760 mmHg
Flash Point	261.6±32.9 °C
Molar Refractivity	88.2±0.5 cm³
Polarizability	35.0±0.5 10^-24cm³
Surface Tension	52.2±7.0 dyne/cm
Molar Volume	225.6±7.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  228.25 °C Jean-Claude Bradley Open Melting Point Dataset 16396
  
  230 °C Jean-Claude Bradley Open Melting Point Dataset 17346
  
  228-2290 °C LabNetwork LN00861070
- Experimental LogP:
  
  2.499 Vitas-M STK590494
Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  229.13 °C ONSChallenge ONS-mp:alprazolam
Miscellaneous
- Safety:
  
  GHS07 Biosynth W-107015
  
  H302 Biosynth W-107015
  
  Warning Biosynth W-107015
- Bio Activity:
  
  Tranquilliser; Zerenex Molecular
  [ZBioX-0652]

Gas Chromatography

Retention Index (Kovats):

2621 (estimated with error: 89) NIST Spectra mainlib_250574, replib_379453, replib_247715, replib_246828, replib_312378, replib_125690

2908 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 250 C; CAS no: 28981977; Active phase: DB-1; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Japp, M.; Garthwaite, K.; Geeson, A.V.; Osselton, M.D., Collection of Analytical Data for Benzodiazepines and Benzophenones, J. Chromatogr., 439, 1988, 317-339.) NIST Spectra nist ri

2936 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 28981977; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Japp, M.; Garthwaite, K.; Geeson, A.V.; Osselton, M.D., Collection of Analytical Data for Benzodiazepines and Benzophenones, J. Chromatogr., 439, 1988, 317-339.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2936 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 150 C; End T: 260 C; Start time: 1 min; CAS no: 28981977; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zamechnik, J.; Ethier, J.-C.; Neville, G.A., Benzodiazepines- an extensive collection of mass spectra, J. Can. Soc. Forensic Sci., 22(3), 1989, 233-259., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Start T: 100 C; End T: 300 C; CAS no: 28981977; Active phase: BP-1; Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999.) NIST Spectra nist ri

2910 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 150 0C (1.5 min) ^ 30 0C/min -> 265 0C (1.2 min) ^ 4 0C/min -> 305 0C (8 min); CAS no: 28981977; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raymon, L.P.; Steele, B.W.; Walls, H.C., Benzodiazepines in Miami-Dade County, Florida driving under the influence (DUI) cases (1995-1998) with emphasis on Rohypnol: GC-MS confirmation, patterns of use, psychomotor impairment, and results of Florida legislation, J. Anal. Toxicol., 23, 1999, 490-499.) NIST Spectra nist ri

2902.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 28981977; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.) NIST Spectra nist ri

2954.2 (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: 28981977; 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

2950.6 (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: 28981977; 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

2941.1 (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: 15 K/min; Start T: 120 C; End T: 320 C; End time: 1 min; Start time: 1 min; CAS no: 28981977; 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

2948.4 (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: 28981977; 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

2911.2 (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: 28981977; 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

2930.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6.5 min; Start time: 1 min; CAS no: 28981977; Active phase: Ultra-2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Watts, V.W.; Simonick, T.F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.) NIST Spectra nist ri

Retention Index (Linear):

2910 (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: 28981977; 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: 28981977; 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

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	1.4±0.1 g/cm³
Boiling Point:	509.0±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	77.9±3.0 kJ/mol
Flash Point:	261.6±32.9 °C
Index of Refraction:	1.711
Molar Refractivity:	88.2±0.5 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	2.50
ACD/LogD (pH 5.5):	2.63
ACD/BCF (pH 5.5):	58.24
ACD/KOC (pH 5.5):	638.18
ACD/LogD (pH 7.4):	2.63
ACD/BCF (pH 7.4):	58.35
ACD/KOC (pH 7.4):	639.39
Polar Surface Area:	43 Å²
Polarizability:	35.0±0.5 10^-24cm³
Surface Tension:	52.2±7.0 dyne/cm
Molar Volume:	225.6±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) = 3.87
 Log Kow (Exper. database match) = 2.12
 Exper. Ref: BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 441.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): 185.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.65E-008 (Modified Grain method)
 Subcooled liquid VP: 7.84E-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): 13.1
 log Kow used: 2.12 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.15855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.77E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.117E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.12 (exp database)
 Log Kaw used: -9.399 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.519
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6009
 Biowin2 (Non-Linear Model) : 0.2660
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2574 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.1733 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1488
 Biowin6 (MITI Non-Linear Model): 0.0042
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4906
 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): 0.000105 Pa (7.84E-007 mm Hg)
 Log Koa (Koawin est ): 11.519
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0287 
 Octanol/air (Koa) model: 0.0811 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.509 
 Mackay model : 0.697 
 Octanol/air (Koa) model: 0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.6246 E-12 cm3/molecule-sec
 Half-Life = 1.403 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.834 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.151E+006
 Log Koc: 6.333 

 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 = 0.932 (BCF = 8.559)
 log Kow used: 2.12 (expkow database)

 Volatilization from Water:
 Henry LC: 9.77E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.053E+008 hours (4.388E+006 days)
 Half-Life from Model Lake : 1.149E+009 hours (4.786E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 2.37 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.27 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 0.000217 33.7 1000 
 Water 21 900 1000 
 Soil 78.9 1.8e+003 1000 
 Sediment 0.094 8.1e+003 0 
 Persistence Time: 1.48e+003 hr

Click to predict properties on the Chemicalize site

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Alprazolam C17H13ClN4 structure – Flashcards

Experimental Melting Point:

Experimental LogP:

Predicted Melting Point:

Safety:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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