(±)-Colchicine C22H25NO6 structure

Flashcard maker : Blake Terry

Molecular Formula C22H25NO6
Average mass 399.437 Da
Density 1.3±0.1 g/cm3
Boiling Point 726.0±60.0 °C at 760 mmHg
Flash Point 392.9±32.9 °C
Molar Refractivity 106.6±0.4 cm3
Polarizability 42.3±0.5 10-24cm3
Surface Tension 50.5±5.0 dyne/cm
Molar Volume 318.1±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      150-160 °C (Decomposes, Literature) Indofine
      [021532]
      142 °C LKT Labs
      [C5645]
      150-160 °C Chemodex C0032
      270-275 °C (Decomposes) LabNetwork LN01262149
      150-160 °C (Decomposes, Literature) Indofine
      [021532]
      ,
      [021532]
    • Experimental LogP:

      0.92 Vitas-M STK801462
    • Experimental Solubility:

      Soluble in chloroform. Chemodex C0032
      Soluble in ethanol (7 mg/ml), DMSO (14 mg/ml), or chloroform. Insoluble in petr. ether. LKT Labs
      [C5645]
      Soluble to 100 mM in water and to 100 mM in DMSO Tocris Bioscience 1364
  • Miscellaneous
    • Appearance:

      Yellow or off-white crystalline powder Chemodex C0032
      Yellow or off-white crystalline powder. Chemodex C0032
    • Safety:

      H330 H300 LKT Labs
      [C5645]
      R26/28 LKT Labs
      [C5645]
      T+ LKT Labs
      [C5645]
    • Bio Activity:

      Cell Biology Tocris Bioscience 1364
      Cytoskeleton and Motor Proteins Tocris Bioscience 1364
      Inhibitor of tubulin Tocris Bioscience 1364
      Microtubules Tocris Bioscience 1364
      Plant-derived alkaloid that binds to tubulin and depolymerizes microtubules. Tocris Bioscience 1364
  • Gas Chromatography
    • Retention Index (Kovats):

      3256 (estimated with error: 89) NIST Spectra mainlib_124484, mainlib_234039, replib_291049, replib_379495, replib_247099

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

Density: 1.3±0.1 g/cm3
Boiling Point: 726.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 392.9±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.06
ACD/KOC (pH 5.5): 94.92
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.06
ACD/KOC (pH 7.4): 94.92
Polar Surface Area: 83 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 318.1±5.0 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) = 1.86
 Log Kow (Exper. database match) = 1.30
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 562.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): 241.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.18E-011 (Modified Grain method)
 MP (exp database): 156 deg C
 Subcooled liquid VP: 6.95E-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): 239.5
 log Kow used: 1.30 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4.5e+004 mg/L (25 deg C)
 Exper. Ref: SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 50.445 mg/L
 Wat Sol (Exper. database match) = 45000.00
 Exper. Ref: SEIDELL,A (1941)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.79E-017 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.979E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.30 (exp database)
 Log Kaw used: -15.136 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.436
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8774
 Biowin2 (Non-Linear Model) : 0.9697
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9819 (months )
 Biowin4 (Primary Survey Model) : 3.6077 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3606
 Biowin6 (MITI Non-Linear Model): 0.0415
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7631
 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): 9.27E-008 Pa (6.95E-010 mm Hg)
 Log Koa (Koawin est ): 16.436
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 32.4 
 Octanol/air (Koa) model: 6.7E+003 
 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 = 332.2243 E-12 cm3/molecule-sec
 Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 23.180 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 64.055000 E-17 cm3/molecule-sec
 Half-Life = 0.018 Days (at 7E11 mol/cm3)
 Half-Life = 25.763 Min
 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 : 2010
 Log Koc: 3.303 

 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 = 0.301 (BCF = 2)
 log Kow used: 1.30 (expkow database)

 Volatilization from Water:
 Henry LC: 1.79E-017 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.537E+013 hours (2.724E+012 days)
 Half-Life from Model Lake : 7.131E+014 hours (2.971E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 1.93 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.83 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 3.59e-008 0.276 1000 
 Water 38.7 1.44e+003 1000 
 Soil 61.3 2.88e+003 1000 
 Sediment 0.0903 1.3e+004 0 
 Persistence Time: 1.39e+003 hr




 

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