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pargyline C11H13N structure – Flashcards

Flashcard maker : Alice Rees

Contents

Experimental Solubility:
Safety:
Target Organs:
Therapeutical Effect:
Bio Activity:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₁H₁₃N
Average mass	159.228 Da
Density	1.0±0.1 g/cm³
Boiling Point	228.4±15.0 °C at 760 mmHg
Flash Point	83.9±0.0 °C
Molar Refractivity	51.3±0.3 cm³
Polarizability	20.3±0.5 10^-24cm³
Surface Tension	39.4±3.0 dyne/cm
Molar Volume	162.8±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Solubility:
  
  10 mM in H2O MedChem Express http://www.medchemexpress.com/Methenolone-acetate.html, HY-A0091A

Miscellaneous

Safety:

Danger Biosynth W-105554

GHS06 Biosynth W-105554

H301; H311; H315; H319; H331; H335 Biosynth W-105554

P261; P280; P301+P310; P305+P351+P338; P311 Biosynth W-105554
Target Organs:

MAO inhibitor TargetMol T0300
Therapeutical Effect:

Antihypertensive Agents,Monoamine Oxidase Inhibitors Sean Ekins

Bio Activity:

Enzyme TargetMol T0300

MAO TargetMol T0300

Monoamine Oxidase MedChem Express HY-A0091A

Nueronal Signaling; MedChem Express HY-A0091A

Pargyline is an irreversible non-selective monoamine oxidase (MAO) inhibitor drug (IC50 for MAO-A is 11.52 nM and for MAO-B is 8.2 nM) . MedChem Express http://www.medchemexpress.com/Methenolone-acetate.html, HY-A0091A

Gas Chromatography

Retention Index (Kovats):

1238 (estimated with error: 83) NIST Spectra mainlib_235445, replib_235444, replib_245994, replib_25045

1232 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 150 C; CAS no: 555577; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30.) NIST Spectra nist ri

1216 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 555577; Active phase: Apiezon L; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 555577; Active phase: Apiezon L; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1212.6 (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: 555577; 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

1214 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 555577; 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

1215 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 555577; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri

1220 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 555577; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri

1227 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 555577; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri

1759 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 555577; Active phase: Carbowax 20M / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri

1762 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 555577; Active phase: Carbowax 20M / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri

1771 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 555577; Active phase: Carbowax 20M / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri

Retention Index (Linear):

1215 (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: 555577; 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:	1.0±0.1 g/cm³
Boiling Point:	228.4±15.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization:	46.5±3.0 kJ/mol
Flash Point:	83.9±0.0 °C
Index of Refraction:	1.542
Molar Refractivity:	51.3±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.48
ACD/LogD (pH 5.5):	1.32
ACD/BCF (pH 5.5):	3.33
ACD/KOC (pH 5.5):	41.66
ACD/LogD (pH 7.4):	2.31
ACD/BCF (pH 7.4):	32.42
ACD/KOC (pH 7.4):	405.87
Polar Surface Area:	3 Å²
Polarizability:	20.3±0.5 10^-24cm³
Surface Tension:	39.4±3.0 dyne/cm
Molar Volume:	162.8±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) = 1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 235.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): 35.15 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0451 (Modified Grain method)
 BP (exp database): 96.5 @ 11 mm Hg deg C
 Subcooled liquid VP: 0.0557 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): 1.498e+004
 log Kow used: 1.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1718.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.43E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.308E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.96 (KowWin est)
 Log Kaw used: -4.580 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.540
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5946
 Biowin2 (Non-Linear Model) : 0.5802
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6145 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3349 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1888
 Biowin6 (MITI Non-Linear Model): 0.1207
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5587
 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): 7.43 Pa (0.0557 mm Hg)
 Log Koa (Koawin est ): 6.540
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.04E-007 
 Octanol/air (Koa) model: 8.51E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.46E-005 
 Mackay model : 3.23E-005 
 Octanol/air (Koa) model: 6.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 96.4823 E-12 cm3/molecule-sec
 Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.330 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
 Half-Life = 382.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.35E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2231
 Log Koc: 3.349 

 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 = 0.807 (BCF = 6.41)
 log Kow used: 1.96 (estimated)

 Volatilization from Water:
 Henry LC: 6.43E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1150 hours (47.93 days)
 Half-Life from Model Lake : 1.265E+004 hours (527.3 days)

 Removal In Wastewater Treatment:
 Total removal: 2.25 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.11 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.165 2.66 1000 
 Water 31.9 900 1000 
 Soil 67.8 1.8e+003 1000 
 Sediment 0.118 8.1e+003 0 
 Persistence Time: 786 hr

Click to predict properties on the Chemicalize site

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pargyline C11H13N structure – Flashcards

Experimental Solubility:

Safety:

Target Organs:

Therapeutical Effect:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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