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Nitrazepam C15H11N3O3 structure – Flashcards

Flashcard maker : Ray Collins

Contents

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

Molecular Formula	C₁₅H₁₁N₃O₃
Average mass	281.266 Da
Density	1.4±0.1 g/cm³
Boiling Point	497.0±45.0 °C at 760 mmHg
Flash Point	254.4±28.7 °C
Molar Refractivity	76.6±0.5 cm³
Polarizability	30.4±0.5 10^-24cm³
Surface Tension	60.6±7.0 dyne/cm
Molar Volume	200.6±7.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  225 °C Jean-Claude Bradley Open Melting Point Dataset 16976, 21701
  
  223-227 °C (Decomposes) LabNetwork LN01285710
- Experimental LogP:
  
  2.179 Vitas-M STK806322
Miscellaneous
- Bio Activity:
  
  Anticonvulsant; Zerenex Molecular
  [ZBioX-0559]

Gas Chromatography

Retention Index (Kovats):

2528 (estimated with error: 83) NIST Spectra mainlib_312937, replib_246640, replib_247886, replib_334862

2720 (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: 146225; 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: 146225; 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

2755 (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: 146225; 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

2728 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 260 C; CAS no: 146225; 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

2740 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 146225; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 146225; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri

2724 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.49 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 275 C; End time: 15 min; Start time: 2 min; CAS no: 146225; Active phase: SE-30; Phase thickness: 1.14 um; Data type: Kovats RI; Authors: Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 27(1), 1982, 49-60.) NIST Spectra nist ri

2775 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 280 C; CAS no: 146225; 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

2765 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 146225; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb G, AW-DMCS; Data type: Kovats RI; Authors: Berninger, H.; Grunnagel, R.; Mall, S.; Moller, M.R., Gas chromatographic identification of unknown substances from body fluids by menas of retention indices, Beitr. Gerichtl. Med., 33, 1975, 185-191.) NIST Spectra nist ri

2785 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 146225; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb G, AW-DMCS; Data type: Kovats RI; Authors: Berninger, H.; Grunnagel, R.; Mall, S.; Moller, M.R., Gas chromatographic identification of unknown substances from body fluids by menas of retention indices, Beitr. Gerichtl. Med., 33, 1975, 185-191.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2750 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 10 m; Column type: Capillary; CAS no: 146225; Active phase: CP Sil 5 CB; Phase thickness: 5.2 um; Data type: Normal alkane RI; Authors: Bogusz, M.; Bialka, J.; Gierz, J.; Klys, M., Use of short, wide-bore capillary columns in GC toxicological screening, J. Anal. Toxicol., 10(4), 1986, 135-138., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 146225; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176., 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: 146225; Active phase: Polydimethyl siloxane; Carrier gas: Nitrogen; 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 length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 146225; 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: 146225; 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

2755 (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: 146225; 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: 146225; Active phase: BP-1; Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999.) NIST Spectra nist ri

2777.1 (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: 146225; 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

2777.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.22 m; Column type: Packed; CAS no: 146225; 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

2730 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 10 m; Column type: Capillary; Description: 100 0C (2 min) ^ 20 0C/min -> 180 0C ^ 7.5 0C/min -> 280 0C (6 min); CAS no: 146225; Active phase: CP Sil 5 CB; Phase thickness: 5.2 um; Data type: Normal alkane RI; Authors: Bogusz, M.; Bialka, J.; Gierz, J.; Klys, M., Use of short, wide-bore capillary columns in GC toxicological screening, J. Anal. Toxicol., 10(4), 1986, 135-138.) NIST Spectra nist ri

2746 (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: 146225; 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

2720 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120 0X ^ 8 0C/min -> 270 0C ^ 25 0C/min -> 300 0C (5 min); CAS no: 146225; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 146225; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri

2728 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120 0X ^ 8 0C/min -> 270 0C ^ 25 0C/min -> 300 0C (5 min); CAS no: 146225; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32.) NIST Spectra nist ri

2760 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 146225; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri

2790.4 (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: 146225; 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

2779.8 (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: 146225; 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

2820 (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: 146225; 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):

2744 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 10 m; Column type: Capillary; Description: 100 0C (2 min ) ^ 15 0C/min -> 200 0C ^ 10 0C/min -> 300 0C (8 min hold); CAS no: 146225; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 5.0 um; Data type: Linear RI; Authors: Aderjan, R.; Bogusz, M., Nitroalkanes as a multidetector retention index scale for drug identification in gas chromatography, J. Chromatogr., 454, 1988, 345-351.) NIST Spectra nist ri

2720 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120C=>8C/min=>270C=>25C/min=>300C; CAS no: 146225; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stowell, A.; Wilson, L.W., A simple approach to the interlaboratory transfer of drug retention indices determined by temperature programmed capillary gas chromatography, J. Forensic Sci., 32(5), 1987, 1214-1220.) NIST Spectra nist ri

2740 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 146225; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri

2765 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 146225; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri

2770 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 146225; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri

2772 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 146225; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri

2775 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 146225; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri

2777 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 146225; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri

2778 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 146225; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri

2780 (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: 146225; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 146225; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri

2782 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 146225; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri

2788 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 146225; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri

2790 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 146225; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri

2794 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 146225; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri

2795 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 146225; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri

2800 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 146225; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) NIST Spectra nist ri

2820 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 7 K/min; Start T: 120 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 146225; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A.; Gierz, J., Impact of biological matrix, drug concentration, and method of isolation on detectability and variability of retention index values in gas chromatography, J. Anal. Toxicol., 9, 1985, 49-54.) 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:	497.0±45.0 °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:	254.4±28.7 °C
Index of Refraction:	1.690
Molar Refractivity:	76.6±0.5 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	2.18
ACD/LogD (pH 5.5):	2.03
ACD/BCF (pH 5.5):	20.42
ACD/KOC (pH 5.5):	301.42
ACD/LogD (pH 7.4):	2.03
ACD/BCF (pH 7.4):	20.44
ACD/KOC (pH 7.4):	301.71
Polar Surface Area:	87 Å²
Polarizability:	30.4±0.5 10^-24cm³
Surface Tension:	60.6±7.0 dyne/cm
Molar Volume:	200.6±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) = 2.45
 Log Kow (Exper. database match) = 2.25
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 492.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): 209.03 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.08E-010 (Modified Grain method)
 MP (exp database): 225 deg C
 Subcooled liquid VP: 4.28E-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): 76.91
 log Kow used: 2.25 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.0413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.47E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.482E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.25 (exp database)
 Log Kaw used: -10.412 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.662
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6468
 Biowin2 (Non-Linear Model) : 0.7304
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3758 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5439 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1001
 Biowin6 (MITI Non-Linear Model): 0.0027
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6111
 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): 5.71E-006 Pa (4.28E-008 mm Hg)
 Log Koa (Koawin est ): 12.662
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.526 
 Octanol/air (Koa) model: 1.13 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.95 
 Mackay model : 0.977 
 Octanol/air (Koa) model: 0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.8579 E-12 cm3/molecule-sec
 Half-Life = 1.560 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.716 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6300
 Log Koc: 3.799 

 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 = 1.033 (BCF = 10.78)
 log Kow used: 2.25 (expkow database)

 Volatilization from Water:
 Henry LC: 9.47E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.037E+009 hours (4.32E+007 days)
 Half-Life from Model Lake : 1.131E+010 hours (4.713E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 2.55 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.46 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 0.000378 37.4 1000 
 Water 19 900 1000 
 Soil 80.9 1.8e+003 1000 
 Sediment 0.103 8.1e+003 0 
 Persistence Time: 1.54e+003 hr

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Nitrazepam C15H11N3O3 structure – Flashcards

Experimental Melting Point:

Experimental LogP:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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