Hexylamine C6H15N structure – Flashcards
Flashcard maker : Charles Clay
Contents
| Molecular Formula | C6H15N |
| Average mass | 101.190 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 131.8±3.0 °C at 760 mmHg |
| Flash Point | 8.9±0.0 °C |
| Molar Refractivity | 33.4±0.3 cm3 |
| Polarizability | 13.2±0.5 10-24cm3 |
| Surface Tension | 27.3±3.0 dyne/cm |
| Molar Volume | 131.3±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 131.8±3.0 °C at 760 mmHg |
| Vapour Pressure: | 9.1±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.5±0.0 kJ/mol |
| Flash Point: | 8.9±0.0 °C |
| Index of Refraction: | 1.422 |
| Molar Refractivity: | 33.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.99 |
| ACD/LogD (pH 5.5): | -1.23 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.02 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 13.2±0.5 10-24cm3 |
| Surface Tension: | 27.3±3.0 dyne/cm |
| Molar Volume: | 131.3±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) = 1.82 Log Kow (Exper. database match) = 2.06 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 134.84 (Adapted Stein & Brown method) Melting Pt (deg C): -33.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.82 (Mean VP of Antoine & Grain methods) MP (exp database): -22.9 deg C BP (exp database): 132.8 deg C VP (exp database): 8.99E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.057e+004 log Kow used: 2.06 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.2e+004 mg/L (25 deg C) Exper. Ref: EPA Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16353 mg/L Wat Sol (Exper. database match) = 12000.00 Exper. Ref: EPA ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-005 atm-m3/mole Group Method: 3.46E-005 atm-m3/mole Exper Database: 2.68E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.709E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (exp database) Log Kaw used: -2.960 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9616 Biowin2 (Non-Linear Model) : 0.9893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2983 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0141 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6919 Biowin6 (MITI Non-Linear Model): 0.8156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7460 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): 1.2E+003 Pa (8.99 mm Hg) Log Koa (Koawin est ): 5.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5E-009 Octanol/air (Koa) model: 2.57E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.04E-008 Mackay model : 2E-007 Octanol/air (Koa) model: 2.06E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.2393 E-12 cm3/molecule-sec Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.447 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.45E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 206.4 Log Koc: 2.315 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 = 0.886 (BCF = 7.695) log Kow used: 2.06 (expkow database) Volatilization from Water: Henry LC: 2.68E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 23 hours Half-Life from Model Lake : 335.3 hours (13.97 days) Removal In Wastewater Treatment: Total removal: 3.72 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.18 percent Total to Air: 1.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.32 6.89 1000 Water 31.3 208 1000 Soil 67.3 416 1000 Sediment 0.106 1.87e+003 0 Persistence Time: 254 hr
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