2,7-Dimethyl-4,5-octanediol C10H22O2 structure – Flashcards
Flashcard maker : Maisie Clarke
| Molecular Formula | C10H22O2 |
| Average mass | 174.281 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 240.2±8.0 °C at 760 mmHg |
| Flash Point | 100.6±13.0 °C |
| Molar Refractivity | 51.3±0.3 cm3 |
| Polarizability | 20.3±0.5 10-24cm3 |
| Surface Tension | 32.2±3.0 dyne/cm |
| Molar Volume | 190.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 240.2±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.5±6.0 kJ/mol |
| Flash Point: | 100.6±13.0 °C |
| Index of Refraction: | 1.452 |
| Molar Refractivity: | 51.3±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.83 |
| ACD/LogD (pH 5.5): | 2.20 |
| ACD/BCF (pH 5.5): | 27.46 |
| ACD/KOC (pH 5.5): | 372.75 |
| ACD/LogD (pH 7.4): | 2.20 |
| ACD/BCF (pH 7.4): | 27.46 |
| ACD/KOC (pH 7.4): | 372.75 |
| Polar Surface Area: | 40 Å2 |
| Polarizability: | 20.3±0.5 10-24cm3 |
| Surface Tension: | 32.2±3.0 dyne/cm |
| Molar Volume: | 190.1±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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 250.82 (Adapted Stein & Brown method) Melting Pt (deg C): 11.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0019 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 488.4 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16586 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-006 atm-m3/mole Group Method: 3.54E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.921E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -4.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.728 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9820 Biowin2 (Non-Linear Model) : 0.9410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1340 (weeks ) Biowin4 (Primary Survey Model) : 3.8552 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4137 Biowin6 (MITI Non-Linear Model): 0.5100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1719 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): 0.247 Pa (0.00185 mm Hg) Log Koa (Koawin est ): 6.728 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E-005 Octanol/air (Koa) model: 1.31E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000439 Mackay model : 0.000972 Octanol/air (Koa) model: 0.000105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.0928 E-12 cm3/molecule-sec Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.412 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000706 (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 = 1.175 (BCF = 14.97) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 1.26E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 614.8 hours (25.62 days) Half-Life from Model Lake : 6818 hours (284.1 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.83 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.833 8.82 1000 Water 27.5 360 1000 Soil 71.5 720 1000 Sediment 0.174 3.24e+003 0 Persistence Time: 448 hr
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