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triflupromazine C18H19F3N2S structure – Flashcards

Flashcard maker : Kenneth Wheeler

Contents

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

Molecular Formula	C₁₈H₁₉F₃N₂S
Average mass	352.417 Da
Density	1.2±0.1 g/cm³
Boiling Point	427.6±45.0 °C at 760 mmHg
Flash Point	212.4±28.7 °C
Molar Refractivity	92.8±0.3 cm³
Polarizability	36.8±0.5 10^-24cm³
Surface Tension	39.2±3.0 dyne/cm
Molar Volume	284.5±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  25 °C Jean-Claude Bradley Open Melting Point Dataset 17344

Gas Chromatography

Retention Index (Kovats):

2262 (estimated with error: 89) NIST Spectra mainlib_113868, replib_247011, replib_248110, replib_250621

2240 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 0.6 m; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 146543; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Maurer, H.; Pfleger, K., Identification of phenothiazine antihistamines and their metabolites in urine, Arch. Toxicol., 62, 1988, 185-191.) NIST Spectra nist ri

2238 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 146543; 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

2220 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 146543; 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

Retention Index (Normal Alkane):

2211 (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: 146543; 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.) NIST Spectra nist ri

2231 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 280 C; CAS no: 146543; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hattori, H.; Yamamoto, S.; Iwata, M.; Takashima, E.; Yamada, T., Sensitive determination of phenothiazines in body fluids by gas chromatography with surface ionization detection, J. Chromatogr., 579, 1992, 247-252.) NIST Spectra nist ri

2220.8 (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: 146543; 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

2221.1 (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: 146543; 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

2239 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 0.6 m; Column type: Packed; Heat rate: 20 K/min; Start T: 100 C; End T: 310 C; End time: 3 min; CAS no: 146543; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Normal alkane RI; Authors: Maurer, H.; Pfleger, K., Screening procedure for detection of phenothiazine and analogous neuroleptics and their metabolites in urine using a computerized gas chromatographic-mass spectrometric technique, J. Chromatogr., 306, 1984, 125-145.) NIST Spectra nist ri

2235 (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: 146543; 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

2275 (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: 146543; 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

2232.1 (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: 146543; 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

2256.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 146543; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW HMDS; Data type: Normal alkane RI; Authors: de Leenheer, A., Gas-liquid chromatography of phenothiazine derivatives and related compounds, J. Chromatogr., 77, 1973, 339-350.) NIST Spectra nist ri

Retention Index (Linear):

2212 (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: 146543; 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

2210 (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: 146543; 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:	1.2±0.1 g/cm³
Boiling Point:	427.6±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	68.3±3.0 kJ/mol
Flash Point:	212.4±28.7 °C
Index of Refraction:	1.566
Molar Refractivity:	92.8±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	5.70
ACD/LogD (pH 5.5):	2.54
ACD/BCF (pH 5.5):	9.41
ACD/KOC (pH 5.5):	23.82
ACD/LogD (pH 7.4):	3.63
ACD/BCF (pH 7.4):	116.09
ACD/KOC (pH 7.4):	293.88
Polar Surface Area:	32 Å²
Polarizability:	36.8±0.5 10^-24cm³
Surface Tension:	39.2±3.0 dyne/cm
Molar Volume:	284.5±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) = 5.52
 Log Kow (Exper. database match) = 5.54
 Exper. Ref: BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 393.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): 157.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.42E-007 (Modified Grain method)
 BP (exp database): 176 @ 0.7 mm Hg deg C
 Subcooled liquid VP: 1.22E-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): 0.08796
 log Kow used: 5.54 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.2209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.32E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.857E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.54 (exp database)
 Log Kaw used: -6.753 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.293
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.3512
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.3978 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.4889 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2472
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.0628
 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): 0.00163 Pa (1.22E-005 mm Hg)
 Log Koa (Koawin est ): 12.293
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00184 
 Octanol/air (Koa) model: 0.482 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0625 
 Mackay model : 0.129 
 Octanol/air (Koa) model: 0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 128.9392 E-12 cm3/molecule-sec
 Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.995 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.452E+005
 Log Koc: 5.389 

 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 = 3.566 (BCF = 3680)
 log Kow used: 5.54 (expkow database)

 Volatilization from Water:
 Henry LC: 4.32E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.544E+005 hours (1.06E+004 days)
 Half-Life from Model Lake : 2.776E+006 hours (1.157E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 88.76 percent
 Total biodegradation: 0.75 percent
 Total sludge adsorption: 88.02 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 0.0039 1.99 1000 
 Water 2.13 4.32e+003 1000 
 Soil 66.1 8.64e+003 1000 
 Sediment 31.7 3.89e+004 0 
 Persistence Time: 9.64e+003 hr

Click to predict properties on the Chemicalize site

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triflupromazine C18H19F3N2S structure – Flashcards

Experimental Melting Point:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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