2-Butylaminoethanol C6H15NO structure – Flashcards
Flashcard maker : Mike Bryan
Contents
| Molecular Formula | C6H15NO |
| Average mass | 117.189 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 199.1±13.0 °C at 760 mmHg |
| Flash Point | 79.3±10.5 °C |
| Molar Refractivity | 35.0±0.3 cm3 |
| Polarizability | 13.9±0.5 10-24cm3 |
| Surface Tension | 30.8±3.0 dyne/cm |
| Molar Volume | 133.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 199.1±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.6±6.0 kJ/mol |
| Flash Point: | 79.3±10.5 °C |
| Index of Refraction: | 1.436 |
| Molar Refractivity: | 35.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.63 |
| ACD/LogD (pH 5.5): | -2.30 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.70 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 32 Å2 |
| Polarizability: | 13.9±0.5 10-24cm3 |
| Surface Tension: | 30.8±3.0 dyne/cm |
| Molar Volume: | 133.9±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) = 0.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 198.06 (Adapted Stein & Brown method) Melting Pt (deg C): -0.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0783 (Mean VP of Antoine & Grain methods) MP (exp database): -2 deg C BP (exp database): 199 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.501e+005 log Kow used: 0.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-009 atm-m3/mole Group Method: 6.00E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.195E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.33 (KowWin est) Log Kaw used: -7.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1127 Biowin2 (Non-Linear Model) : 0.9956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4229 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1205 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8054 Biowin6 (MITI Non-Linear Model): 0.8838 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8788 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): 9.37 Pa (0.0703 mm Hg) Log Koa (Koawin est ): 7.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.2E-007 Octanol/air (Koa) model: 6.79E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.16E-005 Mackay model : 2.56E-005 Octanol/air (Koa) model: 0.000543 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.2581 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.406 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.86E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.651 Log Koc: 0.937 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 = 0.500 (BCF = 3.162) log Kow used: 0.33 (estimated) Volatilization from Water: Henry LC: 6E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.056E+006 hours (4.401E+004 days) Half-Life from Model Lake : 1.152E+007 hours (4.802E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0202 2.81 1000 Water 33.9 208 1000 Soil 66 416 1000 Sediment 0.0598 1.87e+003 0 Persistence Time: 382 hr
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