Home Page Flashcards Clomipramine C19H23ClN2 structure - Flashcards

Clomipramine C19H23ClN2 structure – Flashcards

Flashcard maker : Lewis Edwards

Contents

Experimental Melting Point:
Therapeutical Effect:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₉H₂₃ClN₂
Average mass	314.852 Da
Density	1.1±0.1 g/cm³
Boiling Point	434.2±45.0 °C at 760 mmHg
Flash Point	216.4±28.7 °C
Molar Refractivity	93.8±0.3 cm³
Polarizability	37.2±0.5 10^-24cm³
Surface Tension	41.7±3.0 dyne/cm
Molar Volume	281.2±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  189.5 °C Jean-Claude Bradley Open Melting Point Dataset 16922, 22048
Miscellaneous
- Therapeutical Effect:
  
  Serotonin Uptake Inhibitors Sean Ekins

Gas Chromatography

Retention Index (Kovats):

2473 (estimated with error: 89) NIST Spectra mainlib_246870, replib_248793, replib_334928

2454 (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: 303491; 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.) NIST Spectra nist ri

2419 (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: 303491; 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

Retention Index (Normal Alkane):

2406 (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: 303491; 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: 303491; 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

2430.1 (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: 303491; 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

2457 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; CAS no: 303491; Active phase: OV-101; Data type: Normal alkane RI; Authors: Maurer, H.; Pfleger, K., Screening procedure for detection of antidepressants and their metabolites in urine using a computerized gas chromatographic-mass spectrometric technique, J. Chromatogr., 305, 1984, 309-323.) NIST Spectra nist ri

2405 (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: 303491; 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

2448.5 (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: 303491; 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.) NIST Spectra nist ri

2423.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 303491; Active phase: SE-30; Data type: Normal alkane RI; Authors: Rovei, V.; Sanjuan, M.; Hrdina, P.D., Analysis of Tricyclic Antidepressant Drugs by Gas Chromatography Using Nitrogen-Selective Detection with Packed and Capillary Columns, J. Chromatogr., 182, 1980, 349-357.) NIST Spectra nist ri

2398.5 (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: 303491; 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

2416.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 303491; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri

2421 (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: 303491; 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

2407.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 303491; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri

2406.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 160 C; End T: 260 C; CAS no: 303491; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.27 um; Data type: Normal alkane RI; Authors: Reymond, Ph.; Amey, M.; Souche A.; Lambert, S.; Konrat, H.; Eap, C.B.; Bauman, P., Determination of plasma levels of citalopram and its demethylated and deaminated metabolites by gas chromatography and gas chromatography-mass spectrometry, J. Chromatogr., 616, 1993, 221-228.) NIST Spectra nist ri

Retention Index (Linear):

2397 (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: 303491; 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: 303491; 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

2415 (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: 303491; 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:	1.1±0.1 g/cm³
Boiling Point:	434.2±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	69.0±3.0 kJ/mol
Flash Point:	216.4±28.7 °C
Index of Refraction:	1.582
Molar Refractivity:	93.8±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	5.39
ACD/LogD (pH 5.5):	2.26
ACD/BCF (pH 5.5):	5.69
ACD/KOC (pH 5.5):	16.55
ACD/LogD (pH 7.4):	3.31
ACD/BCF (pH 7.4):	63.94
ACD/KOC (pH 7.4):	185.82
Polar Surface Area:	6 Å²
Polarizability:	37.2±0.5 10^-24cm³
Surface Tension:	41.7±3.0 dyne/cm
Molar Volume:	281.2±3.0 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) = 5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 395.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): 149.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6E-007 (Modified Grain method)
 Subcooled liquid VP: 1.1E-005 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): 3.39
 log Kow used: 5.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.4749 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.74E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.333E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.25 (KowWin est)
 Log Kaw used: -5.630 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.880
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1304
 Biowin2 (Non-Linear Model) : 0.0008
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7457 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.6483 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2286
 Biowin6 (MITI Non-Linear Model): 0.0010
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.2535
 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): 0.00147 Pa (1.1E-005 mm Hg)
 Log Koa (Koawin est ): 10.880
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00205 
 Octanol/air (Koa) model: 0.0186 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0688 
 Mackay model : 0.141 
 Octanol/air (Koa) model: 0.598 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 185.2484 E-12 cm3/molecule-sec
 Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.693 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.253330 E-17 cm3/molecule-sec
 Half-Life = 0.914 Days (at 7E11 mol/cm3)
 Half-Life = 21.945 Hrs
 Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.677E+004
 Log Koc: 4.670 

 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 = 3.339 (BCF = 2183)
 log Kow used: 5.25 (estimated)

 Volatilization from Water:
 Henry LC: 5.74E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.81E+004 hours (754.2 days)
 Half-Life from Model Lake : 1.976E+005 hours (8234 days)

 Removal In Wastewater Treatment:
 Total removal: 84.19 percent
 Total biodegradation: 0.72 percent
 Total sludge adsorption: 83.47 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 0.00869 1.3 1000 
 Water 3.49 4.32e+003 1000 
 Soil 67.5 8.64e+003 1000 
 Sediment 29 3.89e+004 0 
 Persistence Time: 6.55e+003 hr

Click to predict properties on the Chemicalize site

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Clomipramine C19H23ClN2 structure – Flashcards

Experimental Melting Point:

Therapeutical Effect:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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