3-Methyl-4-heptanol C8H18O structure – Flashcards
Flashcard maker : Pedro Huang
Contents
| Molecular Formula | C8H18O |
| Average mass | 130.228 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 164.7±0.0 °C at 760 mmHg |
| Flash Point | 64.2±8.7 °C |
| Molar Refractivity | 40.6±0.3 cm3 |
| Polarizability | 16.1±0.5 10-24cm3 |
| Surface Tension | 27.0±3.0 dyne/cm |
| Molar Volume | 158.8±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: | 164.7±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.7±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.7±6.0 kJ/mol |
| Flash Point: | 64.2±8.7 °C |
| Index of Refraction: | 1.424 |
| Molar Refractivity: | 40.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.63 |
| ACD/LogD (pH 5.5): | 2.52 |
| ACD/BCF (pH 5.5): | 48.58 |
| ACD/KOC (pH 5.5): | 560.79 |
| ACD/LogD (pH 7.4): | 2.52 |
| ACD/BCF (pH 7.4): | 48.58 |
| ACD/KOC (pH 7.4): | 560.79 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 16.1±0.5 10-24cm3 |
| Surface Tension: | 27.0±3.0 dyne/cm |
| Molar Volume: | 158.8±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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 169.21 (Adapted Stein & Brown method) Melting Pt (deg C): -38.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.433 (Mean VP of Antoine & Grain methods) MP (exp database): -123 deg C BP (exp database): 170 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1594 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1880 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol (Exper. database match) = 1420 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2154.1 mg/L Wat Sol (Exper. database match) = 1880.00 Exper. Ref: BEILSTEIN Wat Sol (Exper. database match) = 1420.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-005 atm-m3/mole Group Method: 7.73E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.655E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -2.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8443 Biowin2 (Non-Linear Model) : 0.9070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0713 (weeks ) Biowin4 (Primary Survey Model) : 3.7893 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5340 Biowin6 (MITI Non-Linear Model): 0.7145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4764 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): 51.5 Pa (0.386 mm Hg) Log Koa (Koawin est ): 5.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.83E-008 Octanol/air (Koa) model: 8.85E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.11E-006 Mackay model : 4.66E-006 Octanol/air (Koa) model: 7.08E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5601 E-12 cm3/molecule-sec Half-Life = 0.609 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.309 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.38E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.25 Log Koc: 1.347 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 = 1.347 (BCF = 22.23) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 3.1E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 22.72 hours Half-Life from Model Lake : 343.5 hours (14.31 days) Removal In Wastewater Treatment: Total removal: 5.24 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 percent Total to Air: 1.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.49 14.6 1000 Water 25.3 360 1000 Soil 73 720 1000 Sediment 0.23 3.24e+003 0 Persistence Time: 435 hr
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