Miltefosine C21H46NO4P structure – Flashcards
Flashcard maker : Aiden Simmons
Contents
| Molecular Formula | C21H46NO4P |
| Average mass | 407.568 Da |
| Density | |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | |
| Polarizability | |
| Surface Tension | |
| Molar Volume |
- 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: | |
| Boiling Point: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | |
| Molar Refractivity: | |
| #H bond acceptors: | 5 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 20 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.58 |
| ACD/LogD (pH 5.5): | 2.77 |
| ACD/BCF (pH 5.5): | 103.85 |
| ACD/KOC (pH 5.5): | 1430.45 |
| ACD/LogD (pH 7.4): | 2.77 |
| ACD/BCF (pH 7.4): | 103.85 |
| ACD/KOC (pH 7.4): | 1430.51 |
| Polar Surface Area: | 68 Å2 |
| Polarizability: | |
| Surface Tension: | |
| Molar Volume: |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-010 (Modified Grain method) Subcooled liquid VP: 7.58E-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): 3.153 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0020994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-cationic Surfactants-anionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.035E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -15.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6615 Biowin2 (Non-Linear Model) : 0.2790 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5946 (weeks-months) Biowin4 (Primary Survey Model) : 3.5273 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3290 Biowin6 (MITI Non-Linear Model): 0.1631 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2042 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): 1.01E-007 Pa (7.58E-010 mm Hg) Log Koa (Koawin est ): 19.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.7 Octanol/air (Koa) model: 4.03E+006 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 = 81.4058 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.577 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.179E+005 Log Koc: 5.714 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 = 1.850 (BCF = 70.79) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 4.11E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.879E+014 hours (1.2E+013 days) Half-Life from Model Lake : 3.141E+015 hours (1.309E+014 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 3.5e-008 3.15 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.736 8.1e+003 0 Persistence Time: 1.83e+003 hr
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