Trioctylamine C24H51N structure – Flashcards
Flashcard maker : Jennifer Hawkins
Contents
| Molecular Formula | C24H51N |
| Average mass | 353.668 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 363.5±10.0 °C at 760 mmHg |
| Flash Point | 147.4±6.6 °C |
| Molar Refractivity | 117.0±0.3 cm3 |
| Polarizability | 46.4±0.5 10-24cm3 |
| Surface Tension | 30.2±3.0 dyne/cm |
| Molar Volume | 432.0±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: | 363.5±10.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 61.0±3.0 kJ/mol |
| Flash Point: | 147.4±6.6 °C |
| Index of Refraction: | 1.454 |
| Molar Refractivity: | 117.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 21 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 11.22 |
| ACD/LogD (pH 5.5): | 7.56 |
| ACD/BCF (pH 5.5): | 59604.50 |
| ACD/KOC (pH 5.5): | 12096.49 |
| ACD/LogD (pH 7.4): | 8.10 |
| ACD/BCF (pH 7.4): | 207841.08 |
| ACD/KOC (pH 7.4): | 42180.48 |
| Polar Surface Area: | 3 Å2 |
| Polarizability: | 46.4±0.5 10-24cm3 |
| Surface Tension: | 30.2±3.0 dyne/cm |
| Molar Volume: | 432.0±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) = 10.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.11 (Adapted Stein & Brown method) Melting Pt (deg C): 117.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.68E-006 (Modified Grain method) BP (exp database): 366 deg C Subcooled liquid VP: 5.49E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.659e-005 log Kow used: 10.35 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 82 mg/L (25 deg C) Exper. Ref: NIKOLAEV,AV ET AL. (1969) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3185e-005 mg/L Wat Sol (Exper. database match) = 82.00 Exper. Ref: NIKOLAEV,AV ET AL. (1969) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-002 atm-m3/mole Group Method: 1.12E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.590E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.35 (KowWin est) Log Kaw used: -0.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6992 Biowin2 (Non-Linear Model) : 0.7849 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0578 (weeks ) Biowin4 (Primary Survey Model) : 3.8567 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6141 Biowin6 (MITI Non-Linear Model): 0.6349 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8849 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): 0.00732 Pa (5.49E-005 mm Hg) Log Koa (Koawin est ): 10.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00041 Octanol/air (Koa) model: 0.00959 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0146 Mackay model : 0.0317 Octanol/air (Koa) model: 0.434 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.1961 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.042 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0232 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.537E+006 Log Koc: 6.815 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: 10.35 (estimated) Volatilization from Water: Henry LC: 0.112 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.929 hours Half-Life from Model Lake : 178.7 hours (7.447 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0784 2.08 1000 Water 3.74 360 1000 Soil 28 720 1000 Sediment 68.2 3.24e+003 0 Persistence Time: 1.24e+003 hr
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