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Fluphenazine C22H26F3N3OS structure – Flashcards

Flashcard maker : Aiden Simmons

Contents

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

Molecular Formula	C₂₂H₂₆F₃N₃OS
Average mass	437.522 Da
Density	1.3±0.1 g/cm³
Boiling Point	568.3±50.0 °C at 760 mmHg
Flash Point	297.5±30.1 °C
Molar Refractivity	114.3±0.3 cm³
Polarizability	45.3±0.5 10^-24cm³
Surface Tension	44.1±3.0 dyne/cm
Molar Volume	343.9±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  200-2020 °C (Decomposes) LabNetwork LN00202055
Miscellaneous
- Safety:
  
  IRRITANT Matrix Scientific 099608
- Bio Activity:
  
  Tranquilliser; Zerenex Molecular
  [ZBioX-0639]

Gas Chromatography

Retention Index (Kovats):

3181 (estimated with error: 89) NIST Spectra mainlib_247652, replib_247137, replib_226955, replib_379653

3056 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 69238; 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

3035 (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: 69238; 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

3085 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 280 C; CAS no: 69238; 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):

3015.8 (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: 69238; 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

3065 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 69238; 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

3019.9 (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: 69238; 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

Retention Index (Linear):

3045 (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: 69238; 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., 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: 69238; 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: 69238; 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

3032 (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: 69238; 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

3015 (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: 69238; 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

3025 (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: 69238; 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

3050 (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: 69238; 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

3060 (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: 69238; 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:	1.3±0.1 g/cm³
Boiling Point:	568.3±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	89.7±3.0 kJ/mol
Flash Point:	297.5±30.1 °C
Index of Refraction:	1.579
Molar Refractivity:	114.3±0.3 cm³
#H bond acceptors:	4
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	4.84
ACD/LogD (pH 5.5):	2.50
ACD/BCF (pH 5.5):	16.03
ACD/KOC (pH 5.5):	70.74
ACD/LogD (pH 7.4):	4.11
ACD/BCF (pH 7.4):	654.58
ACD/KOC (pH 7.4):	2888.36
Polar Surface Area:	55 Å²
Polarizability:	45.3±0.5 10^-24cm³
Surface Tension:	44.1±3.0 dyne/cm
Molar Volume:	343.9±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) = 4.13
 Log Kow (Exper. database match) = 4.36
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 507.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 216.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.11E-010 (Modified Grain method)
 MP (exp database): < 25 deg C
 BP (exp database): 268-274 @ 0.5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.2669
 log Kow used: 4.36 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 31.1 mg/L (37 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 42.679 mg/L
 Wat Sol (Exper. database match) = 31.10
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.09E-017 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.394E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.36 (exp database)
 Log Kaw used: -14.604 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 18.964
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.4382
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.1149 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.2075 (months )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2472
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -3.2738
 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): 1.48E-008 Pa (1.11E-010 mm Hg)
 Log Koa (Koawin est ): 18.964
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 203 
 Octanol/air (Koa) model: 2.26E+006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 183.9906 E-12 cm3/molecule-sec
 Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.698 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.388E+005
 Log Koc: 5.142 

 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 = 2.007 (BCF = 101.7)
 log Kow used: 4.36 (expkow database)

 Volatilization from Water:
 Henry LC: 6.09E-017 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.011E+013 hours (8.379E+011 days)
 Half-Life from Model Lake : 2.194E+014 hours (9.141E+012 days)

 Removal In Wastewater Treatment:
 Total removal: 48.51 percent
 Total biodegradation: 0.46 percent
 Total sludge adsorption: 48.05 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 1.04e-008 1.4 1000 
 Water 3.71 4.32e+003 1000 
 Soil 92.3 8.64e+003 1000 
 Sediment 4.01 3.89e+004 0 
 Persistence Time: 8.43e+003 hr

Click to predict properties on the Chemicalize site

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Fluphenazine C22H26F3N3OS structure – Flashcards

Experimental Melting Point:

Safety:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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