3,6-Dimethyl-3-heptanol C9H20O structure – Flashcards
Flashcard maker : Adrien Vincent
Contents
| Molecular Formula | C9H20O |
| Average mass | 144.255 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 173.0±0.0 °C at 760 mmHg |
| Flash Point | 70.0±8.2 °C |
| Molar Refractivity | 45.2±0.3 cm3 |
| Polarizability | 17.9±0.5 10-24cm3 |
| Surface Tension | 27.1±3.0 dyne/cm |
| Molar Volume | 175.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental 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: | 173.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.4±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.7±6.0 kJ/mol |
| Flash Point: | 70.0±8.2 °C |
| Index of Refraction: | 1.430 |
| Molar Refractivity: | 45.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.98 |
| ACD/LogD (pH 5.5): | 2.93 |
| ACD/BCF (pH 5.5): | 98.68 |
| ACD/KOC (pH 5.5): | 931.27 |
| ACD/LogD (pH 7.4): | 2.93 |
| ACD/BCF (pH 7.4): | 98.68 |
| ACD/KOC (pH 7.4): | 931.27 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 17.9±0.5 10-24cm3 |
| Surface Tension: | 27.1±3.0 dyne/cm |
| Molar Volume: | 175.0±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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 172.11 (Adapted Stein & Brown method) Melting Pt (deg C): -23.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.364 (Mean VP of Antoine & Grain methods) BP (exp database): 173 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 572 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1017.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-005 atm-m3/mole Group Method: 7.05E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.208E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -2.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4949 Biowin2 (Non-Linear Model) : 0.3180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6683 (weeks-months) Biowin4 (Primary Survey Model) : 3.4862 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4498 Biowin6 (MITI Non-Linear Model): 0.5066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0957 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): 43.2 Pa (0.324 mm Hg) Log Koa (Koawin est ): 5.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.94E-008 Octanol/air (Koa) model: 1.88E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.51E-006 Mackay model : 5.56E-006 Octanol/air (Koa) model: 1.5E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.8726 E-12 cm3/molecule-sec Half-Life = 0.831 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.971 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.03E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 30.54 Log Koc: 1.485 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 = 1.696 (BCF = 49.68) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 4.12E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 18.29 hours Half-Life from Model Lake : 300.3 hours (12.51 days) Removal In Wastewater Treatment: Total removal: 8.73 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.53 percent Total to Air: 2.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.923 19.9 1000 Water 17 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.496 8.1e+003 0 Persistence Time: 972 hr
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