Home Page Flashcards Hydroxyzine C21H27ClN2O2 structure - Flashcards

Hydroxyzine C21H27ClN2O2 structure – Flashcards

Flashcard maker : Brooke Sharp

Contents

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

Molecular Formula	C₂₁H₂₇ClN₂O₂
Average mass	374.904 Da
Density	1.2±0.1 g/cm³
Boiling Point	499.2±40.0 °C at 760 mmHg
Flash Point	255.7±27.3 °C
Molar Refractivity	105.9±0.3 cm³
Polarizability	42.0±0.5 10^-24cm³
Surface Tension	47.8±3.0 dyne/cm
Molar Volume	317.1±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  190 °C Jean-Claude Bradley Open Melting Point Dataset 16330
- Experimental Solubility:
  
  10 mM in water MedChem Express http://www.medchemexpress.com/Hydroxyzine-dihydrochloride.html, HY-B0548
  
  CH3OH:40mg/mL MedChem Express HY-B0548

Miscellaneous

Safety:

IRRITANT Matrix Scientific 099657

Bio Activity:

GPCR/G protein MedChem Express HY-B0548

GPCR/G protein; MedChem Express HY-B0548

Histamine Receptor MedChem Express HY-B0548

Hydroxyzine is a histamine H1-receptor antagonist.; Target: Histamine H1-Receptor; Hydroxyzine inhibits carbachol (10 ?M)-induced serotonin release by 34% at 10 ?M, by 25% 1 ?M and by 17% 0.1 ?M in pretreated bladder slices for 60 min [1]. MedChem Express HY-B0548

Gas Chromatography

Retention Index (Kovats):

3024 (estimated with error: 89) NIST Spectra mainlib_250626, replib_335031, replib_374023, replib_16521, replib_247874

2876 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 68882; 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

2884 (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: 68882; 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

2867 (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: 68882; 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):

2849 (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: 68882; 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; Start T: 100 C; End T: 300 C; CAS no: 68882; 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: 68882; 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

2871.8 (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: 68882; 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

2848.1 (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: 68882; 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

2851.7 (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: 68882; 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

2873.8 (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: 68882; 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

2879.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: .5 K/min; Start T: 100 C; End T: 310 C; End time: 10 min; Start time: 2 min; CAS no: 68882; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Drummer, O.H.; Horomidis, S.; Kourtis, S.K.; Syrjanen, M.L.; Tippet, P., Capillary gas chromatographic drug screen for use in forensic toxicology, J. Anal. Toxicol., 18, 1994, 134-138.) NIST Spectra nist ri

2838 (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: 200 C; End T: 295 C; End time: 4 min; CAS no: 68882; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Phillips, A.M.; Logan, B.K.; Stafford, D.T., Further applications for capillary gas chromatography in routine quantitative toxicological analyses, J. Hi. Res. Chromatogr., 13, 1990, 754-758.) NIST Spectra nist ri

2857.4 (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: 68882; 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

Retention Index (Linear):

2871 (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: 68882; 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

2820 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 68882; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri

2874 (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: 68882; 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: 68882; 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

2832 (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: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 68882; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) 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:	499.2±40.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	80.8±3.0 kJ/mol
Flash Point:	255.7±27.3 °C
Index of Refraction:	1.583
Molar Refractivity:	105.9±0.3 cm³
#H bond acceptors:	4
#H bond donors:	1
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	2.03
ACD/LogD (pH 5.5):	1.53
ACD/BCF (pH 5.5):	4.37
ACD/KOC (pH 5.5):	45.38
ACD/LogD (pH 7.4):	2.66
ACD/BCF (pH 7.4):	59.17
ACD/KOC (pH 7.4):	614.22
Polar Surface Area:	36 Å²
Polarizability:	42.0±0.5 10^-24cm³
Surface Tension:	47.8±3.0 dyne/cm
Molar Volume:	317.1±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) = 2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 477.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): 202.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.17E-011 (Modified Grain method)
 Subcooled liquid VP: 8.75E-010 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): 428
 log Kow used: 2.36 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7561.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.86E-017 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.349E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.36 (KowWin est)
 Log Kaw used: -14.802 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.162
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0844
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8278 (months )
 Biowin4 (Primary Survey Model) : 2.6901 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0633
 Biowin6 (MITI Non-Linear Model): 0.0050
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.8241
 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): 1.17E-007 Pa (8.75E-010 mm Hg)
 Log Koa (Koawin est ): 17.162
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 25.7 
 Octanol/air (Koa) model: 3.56E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 247.6328 E-12 cm3/molecule-sec
 Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.518 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7716
 Log Koc: 3.887 

 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 = 0.469 (BCF = 2.942)
 log Kow used: 2.36 (estimated)

 Volatilization from Water:
 Henry LC: 3.86E-017 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.937E+013 hours (1.224E+012 days)
 Half-Life from Model Lake : 3.204E+014 hours (1.335E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 2.76 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.66 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 3.19e-007 1.04 1000 
 Water 16.5 1.44e+003 1000 
 Soil 83.4 2.88e+003 1000 
 Sediment 0.11 1.3e+004 0 
 Persistence Time: 2.24e+003 hr

Click to predict properties on the Chemicalize site

Hydroxyzine C21H27ClN2O2 structure – Flashcards

Experimental Melting Point:

Experimental Solubility:

Safety:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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