3,6,9,12,15,18,21-Heptaoxatricosane-1,23-diol C16H34O9 structure – Flashcards
Flashcard maker : Carmen Dawson
Contents
| Molecular Formula | C16H34O9 |
| Average mass | 370.436 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 471.5±40.0 °C at 760 mmHg |
| Flash Point | 239.0±27.3 °C |
| Molar Refractivity | 91.5±0.3 cm3 |
| Polarizability | 36.3±0.5 10-24cm3 |
| Surface Tension | 40.9±3.0 dyne/cm |
| Molar Volume | 332.2±3.0 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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 471.5±40.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 84.6±6.0 kJ/mol |
| Flash Point: | 239.0±27.3 °C |
| Index of Refraction: | 1.463 |
| Molar Refractivity: | 91.5±0.3 cm3 |
| #H bond acceptors: | 9 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 22 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -3.66 |
| ACD/LogD (pH 5.5): | -1.55 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 3.41 |
| ACD/LogD (pH 7.4): | -1.55 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 3.41 |
| Polar Surface Area: | 105 Å2 |
| Polarizability: | 36.3±0.5 10-24cm3 |
| Surface Tension: | 40.9±3.0 dyne/cm |
| Molar Volume: | 332.2±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) = -3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.29 (Adapted Stein & Brown method) Melting Pt (deg C): 178.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-011 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 1e+006 log Kow used: -3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-nonionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-020 atm-m3/mole Group Method: 1.14E-029 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.423E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.12 (KowWin est) Log Kaw used: -17.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.5429 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6398 (weeks-months) Biowin4 (Primary Survey Model) : 3.5040 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7333 Biowin6 (MITI Non-Linear Model): 0.4904 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2833 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): 1.53E-007 Pa (1.15E-009 mm Hg) Log Koa (Koawin est ): 14.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.6 Octanol/air (Koa) model: 159 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.4310 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.206 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -3.12 (estimated) Volatilization from Water: Henry LC: 2.86E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.94E+016 hours (1.642E+015 days) Half-Life from Model Lake : 4.298E+017 hours (1.791E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.76e-010 2.41 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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