Prazepam C19H17ClN2O structure – Flashcards

Flashcard maker : Tommy Mason

Molecular Formula C19H17ClN2O
Average mass 324.804 Da
Density 1.3±0.1 g/cm3
Boiling Point 538.5±50.0 °C at 760 mmHg
Flash Point 279.5±30.1 °C
Molar Refractivity 92.4±0.5 cm3
Polarizability 36.6±0.5 10-24cm3
Surface Tension 50.5±7.0 dyne/cm
Molar Volume 246.5±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      145.5 °C Jean-Claude Bradley Open Melting Point Dataset 16639, 21622
  • Gas Chromatography
    • Retention Index (Kovats):

      2770 (estimated with error: 89) NIST Spectra mainlib_250562, replib_246918, replib_247829, replib_379842, replib_125797, replib_312924
      2652 (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: 2955386; 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., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 250 C; CAS no: 2955386; Active phase: SE-30; Data type: Kovats RI; Authors: Dimov, N.; Moskovkina, M., New aspects of quantitative structure-retention relationships in chromatography, J. Chromatogr., 552, 1991, 59-69.) NIST Spectra nist ri
      2676 (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: 2955386; 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
      2679 (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: 275 C; CAS no: 2955386; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
      2694 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 25 m; Column type: Capillary; Start T: 275 C; CAS no: 2955386; Active phase: BP-1; Carrier gas: N2; Phase thickness: 1 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
      2638 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 260 C; CAS no: 2955386; 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
      2610 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 2955386; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      2655 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 250 C; CAS no: 2955386; Active phase: OV-1; Data type: Kovats RI; Authors: Berninger, H.; Moller, M.R., Retentionsindices zur gaschromatographischen Identifizierung von Arzneimitteln, Arch. Toxicol., 37, 1977, 295-305.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2641 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 2955386; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 2955386; 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
      2676 (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: 2955386; 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: 2955386; Active phase: BP-1; Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999.) NIST Spectra nist ri
      2650.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 70 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 2955386; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.88 um; Data type: Normal alkane RI; Authors: de Zeeuw, R.A.; Wijsbeek, J.; Franke, J.P., SPEC Disc solid-phase extraction for rapid broad-spectrum drug screening in urine, J. Anal. Toxicol., 24, 2000, 97-101.) NIST Spectra nist ri
      2620 (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: 2955386; 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
      2619 (Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 2955386; Active phase: SPB-1; Carrier gas: He; Substrate: Chromosorb W(100-120 mesh); Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Chiarotti, M.; de Giovanni, N.; Fiori, A., Analysis of Benzodiazepines. I. Chromatographic Identification, J. Chromatogr., 358, 1986, 169-178.) NIST Spectra nist ri
      2656 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 200 C; End T: 285 C; End time: 10 min; Start time: 2 min; CAS no: 2955386; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb W(100-120 mesh); Data type: Normal alkane RI; Authors: Chiarotti, M.; de Giovanni, N.; Fiori, A., Analysis of Benzodiazepines. I. Chromatographic Identification, J. Chromatogr., 358, 1986, 169-178.) NIST Spectra nist ri
      2646.3 (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: 2955386; 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
      2633.2 (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: 2955386; 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
      2660.5 (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: 2955386; 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
      2685 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Start T: 220 C; CAS no: 2955386; Active phase: SPB-5; Data type: Normal alkane RI; Authors: Chiarotti, M.; de Giovanni, N.; Fiori, A., Analysis of Benzodiazepines. I. Chromatographic Identification, J. Chromatogr., 358, 1986, 169-178.) NIST Spectra nist ri
    • Retention Index (Linear):

      2648 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Description: 135C(4min) => 13C/min => 200C => 8C/min => 240C => 6C/min => 312C (6min); CAS no: 2955386; Active phase: Methyl Silicone; Phase thickness: 1.5 um; Data type: Linear RI; Authors: University Centre for Pharmacy, University of Groninger, Systematic toxicological analysis, 2003.) NIST Spectra nist ri
      2651 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 280 C; End time: 12 min; CAS no: 2955386; Active phase: SPB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 12, 1988, 84-88.) NIST Spectra nist ri
      2624 (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: 2955386; 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: 2955386; 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
      2630 (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: 2955386; 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: 1.3±0.1 g/cm3
Boiling Point: 538.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.5±30.1 °C
Index of Refraction: 1.673
Molar Refractivity: 92.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 280.58
ACD/KOC (pH 5.5): 1962.72
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 282.98
ACD/KOC (pH 7.4): 1979.54
Polar Surface Area: 33 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 246.5±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) = 3.99
 Log Kow (Exper. database match) = 3.73
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 471.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 199.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.9E-009 (Modified Grain method)
 MP (exp database): 145-146 deg C
 Subcooled liquid VP: 1.46E-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): 5.722
 log Kow used: 3.73 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.10873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.76E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.647E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.73 (exp database)
 Log Kaw used: -6.813 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.543
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7487
 Biowin2 (Non-Linear Model) : 0.7050
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2426 (months )
 Biowin4 (Primary Survey Model) : 3.4241 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0654
 Biowin6 (MITI Non-Linear Model): 0.0146
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9739
 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): 1.95E-005 Pa (1.46E-007 mm Hg)
 Log Koa (Koawin est ): 10.543
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.154 
 Octanol/air (Koa) model: 0.00857 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.848 
 Mackay model : 0.925 
 Octanol/air (Koa) model: 0.407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.1843 E-12 cm3/molecule-sec
 Half-Life = 0.754 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.049 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.535E+004
 Log Koc: 4.877 

 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 = 2.172 (BCF = 148.6)
 log Kow used: 3.73 (expkow database)

 Volatilization from Water:
 Henry LC: 3.76E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.806E+005 hours (1.169E+004 days)
 Half-Life from Model Lake : 3.062E+006 hours (1.276E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 19.41 percent
 Total biodegradation: 0.24 percent
 Total sludge adsorption: 19.17 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 0.0428 18.1 1000 
 Water 9.36 1.44e+003 1000 
 Soil 89.2 2.88e+003 1000 
 Sediment 1.44 1.3e+004 0 
 Persistence Time: 2.67e+003 hr




 

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