tamibarotene C22H25NO3 structure – Flashcards
Flashcard maker : Sarah Adrian
| Molecular Formula | C22H25NO3 |
| Average mass | 351.439 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 449.6±45.0 °C at 760 mmHg |
| Flash Point | 225.7±28.7 °C |
| Molar Refractivity | 103.2±0.3 cm3 |
| Polarizability | 40.9±0.5 10-24cm3 |
| Surface Tension | 48.0±3.0 dyne/cm |
| Molar Volume | 304.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 449.6±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 74.6±3.0 kJ/mol |
| Flash Point: | 225.7±28.7 °C |
| Index of Refraction: | 1.593 |
| Molar Refractivity: | 103.2±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.48 |
| ACD/LogD (pH 5.5): | 4.27 |
| ACD/BCF (pH 5.5): | 391.60 |
| ACD/KOC (pH 5.5): | 789.16 |
| ACD/LogD (pH 7.4): | 2.99 |
| ACD/BCF (pH 7.4): | 20.78 |
| ACD/KOC (pH 7.4): | 41.88 |
| Polar Surface Area: | 66 Å2 |
| Polarizability: | 40.9±0.5 10-24cm3 |
| Surface Tension: | 48.0±3.0 dyne/cm |
| Molar Volume: | 304.5±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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.76 (Adapted Stein & Brown method) Melting Pt (deg C): 229.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-011 (Modified Grain method) Subcooled liquid VP: 3.18E-009 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): 0.05985 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.11E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.553E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -10.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5994 Biowin2 (Non-Linear Model) : 0.4220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0319 (months ) Biowin4 (Primary Survey Model) : 3.2470 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3979 Biowin6 (MITI Non-Linear Model): 0.0851 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2953 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): 4.24E-007 Pa (3.18E-009 mm Hg) Log Koa (Koawin est ): 16.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.08 Octanol/air (Koa) model: 5.36E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.8401 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.747 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5810 Log Koc: 3.764 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 = 0.750 (BCF = 5.623) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 8.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.353E+009 hours (5.639E+007 days) Half-Life from Model Lake : 1.476E+010 hours (6.152E+008 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.000892 1.42 1000 Water 2.8 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 45 1.3e+004 0 Persistence Time: 4.89e+003 hr
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