Home Page Flashcards Methylphenidate C14H19NO2 structure - Flashcards

Methylphenidate C14H19NO2 structure – Flashcards

Flashcard maker : Aiden Simmons

Contents

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

Molecular Formula	C₁₄H₁₉NO₂
Average mass	233.306 Da
Density	1.1±0.1 g/cm³
Boiling Point	327.6±17.0 °C at 760 mmHg
Flash Point	152.0±20.9 °C
Molar Refractivity	66.6±0.3 cm³
Polarizability	26.4±0.5 10^-24cm³
Surface Tension	39.6±3.0 dyne/cm
Molar Volume	218.0±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  225 °C Jean-Claude Bradley Open Melting Point Dataset 16390
- Experimental Solubility:
  
  10 mM in DMSO MedChem Express HY-B1091, http://www.medchemexpress.com/Methylphenidate-hydrochloride.html

Miscellaneous

Therapeutical Effect:

Central Nervous System Stimulants,Sympathomimetics,Dopamine Agents,Adrenergic Agents,Adrenergic Uptake Inhibitors,Dopamine Uptake Inhibitors Sean Ekins

Bio Activity:

Methylphenidate is a central nervous system (CNS) stimulant, that is used in the treatment of attention deficit hyperactivity disorder (ADHD) and narcolepsy. MedChem Express HY-B1091, http://www.medchemexpress.com/Methylphenidate-hydrochloride.html

Others MedChem Express HY-B1091

Gas Chromatography

Retention Index (Kovats):

1901 (estimated with error: 89) NIST Spectra mainlib_352161, replib_312519, replib_11192, replib_250608, replib_379668

1742 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 113451; 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

2385 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; CAS no: 113451; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1737 (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: 113451; 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: 113451; 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

1735.2 (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: 113451; 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

1695 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 113451; 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

1704 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 300 C; CAS no: 113451; 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

1705 (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: 113451; 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

1780 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; CAS no: 113451; 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

1710 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 113451; 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

1715 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 6 ft; 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: 113451; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMS; Data type: Normal alkane RI; Authors: Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can.Soc.Forens.Sci.J., 9(2), 1975, 69-74., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 6 ft; 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: 113451; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb W AW DMS (80-100 mesh); Data type: Normal alkane RI; Authors: Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 9(2), 1976, 69-74.) NIST Spectra nist ri

1757.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 113451; 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

1729 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 113451; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238., 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: 113451; 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

1730.7 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 113451; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238.) NIST Spectra nist ri

1740.4 (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: 113451; 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

1748.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 17 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 100 C; End T: 300 C; End time: 4 min; CAS no: 113451; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Lho, D.-S.; Shin, H.-S.; Kang, B.-K.; Park, J., Systematic analysis of stimulants and narcotic analgesics by gas chromatography with nitrogen specific detection and mass spectrometry, J. Anal. Toxicol., 14, 1990, 73-76.) NIST Spectra nist ri

Retention Index (Linear):

1725 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Description: 135C(4min) => 13C/min => 200C => 8C/min => 240C => 6C/min => 312C (6min); CAS no: 113451; Active phase: Methyl Silicone; Phase thickness: 1.5 um; Data type: Linear RI; Authors: University Centre for Pharmacy, University of Groninger, Systematic toxicological analysis, 2003.) NIST Spectra nist ri

1705 (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: 113451; 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

1704 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 1 min; CAS no: 113451; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Newton, B.; Foery, R.F., Retention indices and dual capillary gas chromatography for rapid identification of sedative hypnotic drugs in emergency toxicology, J. Anal. Toxicol., 8, 1984, 129-134.) NIST Spectra nist ri

1715 (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: 113451; 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

1763.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 113451; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

1753 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 1 min; CAS no: 113451; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Newton, B.; Foery, R.F., Retention indices and dual capillary gas chromatography for rapid identification of sedative hypnotic drugs in emergency toxicology, J. Anal. Toxicol., 8, 1984, 129-134.) 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:	327.6±17.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization:	57.0±3.0 kJ/mol
Flash Point:	152.0±20.9 °C
Index of Refraction:	1.523
Molar Refractivity:	66.6±0.3 cm³
#H bond acceptors:	3
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.55
ACD/LogD (pH 5.5):	-0.71
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	0.26
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	3.73
Polar Surface Area:	38 Å²
Polarizability:	26.4±0.5 10^-24cm³
Surface Tension:	39.6±3.0 dyne/cm
Molar Volume:	218.0±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) = 2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 333.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): 100.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.89E-005 (Modified Grain method)
 BP (exp database): 135-137 @ 0.6 mm Hg deg C
 Subcooled liquid VP: 0.000323 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): 1255
 log Kow used: 2.78 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2556.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.38E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.441E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.78 (KowWin est)
 Log Kaw used: -6.747 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.527
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1472
 Biowin2 (Non-Linear Model) : 0.9993
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7954 (weeks )
 Biowin4 (Primary Survey Model) : 3.7197 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5182
 Biowin6 (MITI Non-Linear Model): 0.4136
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3247
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0431 Pa (0.000323 mm Hg)
 Log Koa (Koawin est ): 9.527
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.97E-005 
 Octanol/air (Koa) model: 0.000826 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00251 
 Mackay model : 0.00554 
 Octanol/air (Koa) model: 0.062 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 110.8022 E-12 cm3/molecule-sec
 Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.158 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00403 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3112
 Log Koc: 3.493 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.528E-003 L/mol-sec
 Kb Half-Life at pH 8: 2.305 years 
 Kb Half-Life at pH 7: 23.051 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.441 (BCF = 27.62)
 log Kow used: 2.78 (estimated)

 Volatilization from Water:
 Henry LC: 4.38E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.042E+005 hours (8507 days)
 Half-Life from Model Lake : 2.228E+006 hours (9.281E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 4.20 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.09 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 0.0585 2.32 1000 
 Water 19.6 360 1000 
 Soil 80.1 720 1000 
 Sediment 0.219 3.24e+003 0 
 Persistence Time: 655 hr

Click to predict properties on the Chemicalize site

Methylphenidate C14H19NO2 structure – Flashcards

Experimental Melting Point:

Experimental Solubility:

Therapeutical Effect:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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