EICOSANOL C20H42O structure – Flashcards
Flashcard maker : Gabriela Compton
Contents
| Molecular Formula | C20H42O |
| Average mass | 298.547 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 309.0±0.0 °C at 760 mmHg |
| Flash Point | 141.6±5.2 °C |
| Molar Refractivity | 96.2±0.3 cm3 |
| Polarizability | 38.2±0.5 10-24cm3 |
| Surface Tension | 31.6±3.0 dyne/cm |
| Molar Volume | 356.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 309.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 63.7±6.0 kJ/mol |
| Flash Point: | 141.6±5.2 °C |
| Index of Refraction: | 1.453 |
| Molar Refractivity: | 96.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 18 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 9.38 |
| ACD/LogD (pH 5.5): | 8.80 |
| ACD/BCF (pH 5.5): | 1000000.00 |
| ACD/KOC (pH 5.5): | 1454654.25 |
| ACD/LogD (pH 7.4): | 8.80 |
| ACD/BCF (pH 7.4): | 1000000.00 |
| ACD/KOC (pH 7.4): | 1454654.25 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 38.2±0.5 10-24cm3 |
| Surface Tension: | 31.6±3.0 dyne/cm |
| Molar Volume: | 356.2±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) = 8.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.87 (Adapted Stein & Brown method) Melting Pt (deg C): 104.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5E-007 (Modified Grain method) MP (exp database): 66.1 deg C BP (exp database): 372 deg C VP (exp database): 4.52E-08 mm Hg at 25 deg C Subcooled liquid VP: 1.15E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.00151 log Kow used: 8.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00063219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.29E-004 atm-m3/mole Group Method: 2.45E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.301E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.70 (KowWin est) Log Kaw used: -1.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.120 Log Koa (experimental database): 12.060 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8726 Biowin2 (Non-Linear Model) : 0.8495 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9977 (weeks ) Biowin4 (Primary Survey Model) : 3.8155 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9244 Biowin6 (MITI Non-Linear Model): 0.9565 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0654 Ready Biodegradability Prediction: YES 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-005 Pa (1.15E-007 mm Hg) Log Koa (Exp database): 12.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.196 Octanol/air (Koa) model: 0.282 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.876 Mackay model : 0.94 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.4988 E-12 cm3/molecule-sec Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.351 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.381E+004 Log Koc: 4.642 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 = 0.983 (BCF = 9.614) log Kow used: 8.70 (estimated) Volatilization from Water: Henry LC: 0.000929 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.852 hours Half-Life from Model Lake : 176 hours (7.333 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.273 8.7 1000 Water 3.69 360 1000 Soil 29 720 1000 Sediment 67 3.24e+003 0 Persistence Time: 1.27e+003 hr
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