(±)-Colchicine C22H25NO6 structure – Flashcards
Flashcard maker : Blake Terry
Contents
| 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
- Miscellaneous
- Gas Chromatography
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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