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Home Page Flashcards Clonidine C9H9Cl2N3 structure - Flashcards

Clonidine C9H9Cl2N3 structure – Flashcards

Flashcard maker : Ben Russell

Molecular Formula C9H9Cl2N3
Average mass 230.094 Da
Density 1.5±0.1 g/cm3
Boiling Point 319.3±52.0 °C at 760 mmHg
Flash Point 146.9±30.7 °C
Molar Refractivity 57.3±0.5 cm3
Polarizability 22.7±0.5 10-24cm3
Surface Tension 50.9±7.0 dyne/cm
Molar Volume 153.2±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      130 °C Jean-Claude Bradley Open Melting Point Dataset 13057, 16248, 17281, 22046, 8799
  • Gas Chromatography

    • Retention Index (Kovats):

      2046 (estimated with error: 89) NIST Spectra mainlib_233859, replib_107104, replib_379523, replib_246297
      2065 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 4205907; 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
      2113 (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: 4205907; 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

    • Retention Index (Normal Alkane):

      2081.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 290 C; Start time: 1 min; CAS no: 4205907; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Neill, G.P.; Davies, N.W.; McLean, S., Automated screening procedure using gas chromatography-mass spectrometry for identification of drugs after their extraction from biological samples, J. Chromatogr., 565, 1991, 207-224.) NIST Spectra nist ri
      2063 (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: 4205907; 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):

      2023 (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: 4205907; 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

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

Density: 1.5±0.1 g/cm3
Boiling Point: 319.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 146.9±30.7 °C
Index of Refraction: 1.671
Molar Refractivity: 57.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.82
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 2.38
ACD/KOC (pH 7.4): 39.37
Polar Surface Area: 36 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 153.2±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) = 1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 405.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 156.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.76E-007 (Modified Grain method)
 Subcooled liquid VP: 6.02E-006 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): 795.7
 log Kow used: 1.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.51E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.050E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.85 (KowWin est)
 Log Kaw used: -9.209 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.059
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0394
 Biowin2 (Non-Linear Model) : 0.0020
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1425 (months )
 Biowin4 (Primary Survey Model) : 3.0767 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0536
 Biowin6 (MITI Non-Linear Model): 0.0070
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7726
 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): 0.000803 Pa (6.02E-006 mm Hg)
 Log Koa (Koawin est ): 11.059
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00374 
 Octanol/air (Koa) model: 0.0281 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.119 
 Mackay model : 0.23 
 Octanol/air (Koa) model: 0.692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 74.2095 E-12 cm3/molecule-sec
 Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.730 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1186
 Log Koc: 3.074 

 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 = 0.726 (BCF = 5.326)
 log Kow used: 1.85 (estimated)

 Volatilization from Water:
 Henry LC: 1.51E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.882E+007 hours (2.451E+006 days)
 Half-Life from Model Lake : 6.416E+008 hours (2.673E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 2.13 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.03 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 0.000137 3.46 1000 
 Water 26.5 1.44e+003 1000 
 Soil 73.4 2.88e+003 1000 
 Sediment 0.089 1.3e+004 0 
 Persistence Time: 1.75e+003 hr

Click to predict properties on the Chemicalize site

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