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Home Page Flashcards Mazindol C16H13ClN2O structure - Flashcards

Mazindol C16H13ClN2O structure – Flashcards

Flashcard maker : Roman Peck

Molecular Formula C16H13ClN2O
Average mass 284.740 Da
Density 1.4±0.1 g/cm3
Boiling Point 454.9±55.0 °C at 760 mmHg
Flash Point 228.9±31.5 °C
Molar Refractivity 79.1±0.5 cm3
Polarizability 31.4±0.5 10-24cm3
Surface Tension 55.7±7.0 dyne/cm
Molar Volume 203.6±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      198.5 °C Jean-Claude Bradley Open Melting Point Dataset 21778
      178-180 °C LabNetwork LN01155928

    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-15279, http://www.medchemexpress.com/Impurity-of-Calcipotriol.html
      10Mm in DMSO MedChem Express HY-15279
  • Miscellaneous

    • Bio Activity:

      Mazindol (Mazanor, Sanorex) is a stimulant drug of the tetracyclic chemical class which is used as an anorectic. MedChem Express HY-15279, http://www.medchemexpress.com/Impurity-of-Calcipotriol.html
      Mazindol (Mazanor, Sanorex) is a stimulant drug of the tetracyclic chemical class which is used as an anorectic. ;IC50 value:;Target:Mazindol is used in short-term (i.e., a few weeks) treatment of exogenous obesity, in combination with a regimen of weight reduction based on caloric restriction, exercise, and behavior modification in patients with a body mass index of 30 kg of body weight per height in meters squared (kg/m2), or in patients with a body mass index of 27 kg/m2 in the presence of risk factors such as hypertension, diabetes, or hyperlipidemia. From Wikipedia. MedChem Express HY-15279
      Others MedChem Express HY-15279
  • Gas Chromatography

    • Retention Index (Kovats):

      2374 (estimated with error: 89) NIST Spectra mainlib_247692, replib_137105, replib_247210
      2341 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 22232719; 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

    • Retention Index (Normal Alkane):

      2344.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Heat rate: 40 K/min; Start T: 80 C; End T: 280 C; End time: 1 min; Start time: 2 min; CAS no: 22232719; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Valentine, J.L.; Middleton, R., GC-MS identification of sympathomimetic amine drugs in urine: rapid methodology applicable for emergency clinical toxicology, J. Anal. Toxicol., 24, 2000, 211-222.) NIST Spectra nist ri
      2314.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 22232719; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Georgakopoulos, C.G.; Kiburis, J.C.; Jurs, P.C., Prediction of Gas Chromatographic Relative Retention Times of Stimulants and Narcotics, Anal. Chem., 63(18), 1991, 2021-2024.) NIST Spectra nist ri
      2333.6 (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: 22232719; 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
      2355 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 22232719; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Schutz, H.; Wollrab A., The significance of the retention index in toxicologic analysis II, Pharmazie in unzerer Zeit, 17(4), 1988, 97-101., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 22232719; 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

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 454.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 228.9±31.5 °C
Index of Refraction: 1.705
Molar Refractivity: 79.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.69
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.70
Polar Surface Area: 36 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 203.6±7.0 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) = 4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 404.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): 167.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.63E-009 (Modified Grain method)
 Subcooled liquid VP: 1.38E-007 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): 4.872
 log Kow used: 4.09 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 35.572 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.37E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.561E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.09 (KowWin est)
 Log Kaw used: -10.252 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.342
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2456
 Biowin2 (Non-Linear Model) : 0.0084
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1512 (months )
 Biowin4 (Primary Survey Model) : 3.1181 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0440
 Biowin6 (MITI Non-Linear Model): 0.0166
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9039
 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): 1.84E-005 Pa (1.38E-007 mm Hg)
 Log Koa (Koawin est ): 14.342
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.163 
 Octanol/air (Koa) model: 54 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.855 
 Mackay model : 0.929 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.5120 E-12 cm3/molecule-sec
 Half-Life = 0.521 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.257 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7837
 Log Koc: 3.894 

 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 = 2.447 (BCF = 279.6)
 log Kow used: 4.09 (estimated)

 Volatilization from Water:
 Henry LC: 1.37E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.211E+008 hours (3.005E+007 days)
 Half-Life from Model Lake : 7.867E+009 hours (3.278E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 34.34 percent
 Total biodegradation: 0.35 percent
 Total sludge adsorption: 33.98 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 5.39e-005 12.5 1000 
 Water 8.37 1.44e+003 1000 
 Soil 88.5 2.88e+003 1000 
 Sediment 3.13 1.3e+004 0 
 Persistence Time: 2.95e+003 hr

Click to predict properties on the Chemicalize site

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