1-Propoxybutane C7H16O structure – Flashcards
Flashcard maker : Kate Moore
| Molecular Formula | C7H16O |
| Average mass | 116.201 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 117.2±3.0 °C at 760 mmHg |
| Flash Point | 15.6±5.7 °C |
| Molar Refractivity | 36.2±0.3 cm3 |
| Polarizability | 14.4±0.5 10-24cm3 |
| Surface Tension | 23.2±3.0 dyne/cm |
| Molar Volume | 150.4±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 117.2±3.0 °C at 760 mmHg |
| Vapour Pressure: | 21.0±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 33.7±0.0 kJ/mol |
| Flash Point: | 15.6±5.7 °C |
| Index of Refraction: | 1.397 |
| Molar Refractivity: | 36.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.58 |
| ACD/LogD (pH 5.5): | 2.43 |
| ACD/BCF (pH 5.5): | 41.24 |
| ACD/KOC (pH 5.5): | 498.75 |
| ACD/LogD (pH 7.4): | 2.43 |
| ACD/BCF (pH 7.4): | 41.24 |
| ACD/KOC (pH 7.4): | 498.75 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 14.4±0.5 10-24cm3 |
| Surface Tension: | 23.2±3.0 dyne/cm |
| Molar Volume: | 150.4±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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 120.78 (Adapted Stein & Brown method) Melting Pt (deg C): -62.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 20.4 (Mean VP of Antoine & Grain methods) BP (exp database): 118.1 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 726.2 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1825.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.55E-003 atm-m3/mole Group Method: 2.56E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.295E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -0.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4533 Biowin2 (Non-Linear Model) : 0.4435 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2320 (weeks ) Biowin4 (Primary Survey Model) : 3.9394 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6158 Biowin6 (MITI Non-Linear Model): 0.7773 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2319 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): 2.55E+003 Pa (19.1 mm Hg) Log Koa (Koawin est ): 3.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-009 Octanol/air (Koa) model: 5.6E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.25E-008 Mackay model : 9.42E-008 Octanol/air (Koa) model: 4.48E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.7889 E-12 cm3/molecule-sec Half-Life = 0.469 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.84E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.57 Log Koc: 1.440 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 = 1.242 (BCF = 17.47) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 0.00256 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.347 hours Half-Life from Model Lake : 105.1 hours (4.378 days) Removal In Wastewater Treatment: Total removal: 51.70 percent Total biodegradation: 0.06 percent Total sludge adsorption: 2.03 percent Total to Air: 49.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.36 11.3 1000 Water 40.7 360 1000 Soil 52.6 720 1000 Sediment 0.293 3.24e+003 0 Persistence Time: 160 hr
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