1-Methoxybutane C5H12O structure – Flashcards
Flashcard maker : Sabrina Peterson
Contents
| Molecular Formula | C5H12O |
| Average mass | 88.148 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 70.9±3.0 °C at 760 mmHg |
| Flash Point | -10.0±0.0 °C |
| Molar Refractivity | 27.0±0.3 cm3 |
| Polarizability | 10.7±0.5 10-24cm3 |
| Surface Tension | 20.8±3.0 dyne/cm |
| Molar Volume | 117.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 70.9±3.0 °C at 760 mmHg |
| Vapour Pressure: | 137.5±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 30.0±3.0 kJ/mol |
| Flash Point: | -10.0±0.0 °C |
| Index of Refraction: | 1.376 |
| Molar Refractivity: | 27.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.51 |
| ACD/LogD (pH 5.5): | 1.56 |
| ACD/BCF (pH 5.5): | 8.98 |
| ACD/KOC (pH 5.5): | 167.44 |
| ACD/LogD (pH 7.4): | 1.56 |
| ACD/BCF (pH 7.4): | 8.98 |
| ACD/KOC (pH 7.4): | 167.44 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 10.7±0.5 10-24cm3 |
| Surface Tension: | 20.8±3.0 dyne/cm |
| Molar Volume: | 117.4±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) = 1.54 Log Kow (Exper. database match) = 1.66 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 72.51 (Adapted Stein & Brown method) Melting Pt (deg C): -88.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 142 (Mean VP of Antoine & Grain methods) MP (exp database): -115.5 deg C BP (exp database): 70.1 deg C VP (exp database): 1.39E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4807 log Kow used: 1.66 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 9010 mg/L (25 deg C) Exper. Ref: SUZUKI,T (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16423 mg/L Wat Sol (Exper. database match) = 9010.00 Exper. Ref: SUZUKI,T (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-003 atm-m3/mole Group Method: 1.34E-003 atm-m3/mole Exper Database: 1.79E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.426E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (exp database) Log Kaw used: -1.136 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4666 Biowin2 (Non-Linear Model) : 0.5427 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2940 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9799 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6004 Biowin6 (MITI Non-Linear Model): 0.7687 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1799 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): 1.85E+004 Pa (139 mm Hg) Log Koa (Koawin est ): 2.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E-010 Octanol/air (Koa) model: 1.53E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.85E-009 Mackay model : 1.29E-008 Octanol/air (Koa) model: 1.23E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.1744 E-12 cm3/molecule-sec Half-Life = 0.812 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.743 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.4E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.106 Log Koc: 0.909 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 = 0.578 (BCF = 3.786) log Kow used: 1.66 (expkow database) Volatilization from Water: Henry LC: 0.00179 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.265 hours Half-Life from Model Lake : 92.53 hours (3.855 days) Removal In Wastewater Treatment: Total removal: 43.03 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.27 percent Total to Air: 41.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 15.1 17.3 1000 Water 54.8 208 1000 Soil 30 416 1000 Sediment 0.133 1.87e+003 0 Persistence Time: 96 hr
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