Dioctylamine C16H35N structure – Flashcards
Flashcard maker : Elizabeth Bates
Contents
| Molecular Formula | C16H35N |
| Average mass | 241.456 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 297.5±0.0 °C at 760 mmHg |
| Flash Point | 126.8±10.7 °C |
| Molar Refractivity | 79.8±0.3 cm3 |
| Polarizability | 31.6±0.5 10-24cm3 |
| Surface Tension | 28.5±3.0 dyne/cm |
| Molar Volume | 301.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 297.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.7±3.0 kJ/mol |
| Flash Point: | 126.8±10.7 °C |
| Index of Refraction: | 1.442 |
| Molar Refractivity: | 79.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 14 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.01 |
| ACD/LogD (pH 5.5): | 3.78 |
| ACD/BCF (pH 5.5): | 79.45 |
| ACD/KOC (pH 5.5): | 104.96 |
| ACD/LogD (pH 7.4): | 3.88 |
| ACD/BCF (pH 7.4): | 99.12 |
| ACD/KOC (pH 7.4): | 130.95 |
| Polar Surface Area: | 12 Å2 |
| Polarizability: | 31.6±0.5 10-24cm3 |
| Surface Tension: | 28.5±3.0 dyne/cm |
| Molar Volume: | 301.5±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) = 6.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.48 (Adapted Stein & Brown method) Melting Pt (deg C): 57.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00179 (Modified Grain method) MP (exp database): 35.5 deg C BP (exp database): 297.5 deg C Subcooled liquid VP: 0.00223 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): 0.5068 log Kow used: 6.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40454 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.78E-004 atm-m3/mole Group Method: 1.65E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.122E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.70 (KowWin est) Log Kaw used: -1.445 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0033 Biowin2 (Non-Linear Model) : 0.9876 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2867 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0808 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7197 Biowin6 (MITI Non-Linear Model): 0.7895 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5826 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): 0.297 Pa (0.00223 mm Hg) Log Koa (Koawin est ): 8.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E-005 Octanol/air (Koa) model: 3.43E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000364 Mackay model : 0.000807 Octanol/air (Koa) model: 0.00273 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.1307 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.269 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000585 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.064E+004 Log Koc: 4.849 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 = 2.961 (BCF = 914.4) log Kow used: 6.70 (estimated) Volatilization from Water: Henry LC: 0.00165 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.137 hours Half-Life from Model Lake : 153.6 hours (6.4 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.66 percent Total to Air: 0.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.21 2.54 1000 Water 6.83 208 1000 Soil 33.7 416 1000 Sediment 59.3 1.87e+003 0 Persistence Time: 594 hr
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