Dodecylamine C12H27N structure – Flashcards
Flashcard maker : Jacob Herring
Contents
| Molecular Formula | C12H27N |
| Average mass | 185.350 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 258.6±3.0 °C at 760 mmHg |
| Flash Point | 100.4±13.1 °C |
| Molar Refractivity | 61.2±0.3 cm3 |
| Polarizability | 24.3±0.5 10-24cm3 |
| Surface Tension | 29.9±3.0 dyne/cm |
| Molar Volume | 230.3±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: | 258.6±3.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.6±3.0 kJ/mol |
| Flash Point: | 100.4±13.1 °C |
| Index of Refraction: | 1.444 |
| Molar Refractivity: | 61.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 10 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.18 |
| ACD/LogD (pH 5.5): | 1.64 |
| ACD/BCF (pH 5.5): | 1.89 |
| ACD/KOC (pH 5.5): | 7.23 |
| ACD/LogD (pH 7.4): | 1.86 |
| ACD/BCF (pH 7.4): | 3.12 |
| ACD/KOC (pH 7.4): | 11.96 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 24.3±0.5 10-24cm3 |
| Surface Tension: | 29.9±3.0 dyne/cm |
| Molar Volume: | 230.3±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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 254.63 (Adapted Stein & Brown method) Melting Pt (deg C): 35.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00638 (Modified Grain method) MP (exp database): 69.5 deg C BP (exp database): 259 deg C VP (exp database): 8.05E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.0222 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 45.13 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-004 atm-m3/mole Group Method: 2.74E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.448E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -2.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9216 Biowin2 (Non-Linear Model) : 0.9655 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1123 (weeks ) Biowin4 (Primary Survey Model) : 3.8927 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7380 Biowin6 (MITI Non-Linear Model): 0.8367 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9020 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): 2.96 Pa (0.0222 mm Hg) Log Koa (Koawin est ): 6.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E-006 Octanol/air (Koa) model: 2.02E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.66E-005 Mackay model : 8.11E-005 Octanol/air (Koa) model: 0.000161 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.7176 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.807 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.88E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8125 Log Koc: 3.910 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 = 1.968 (BCF = 92.89) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 0.000274 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.298 hours Half-Life from Model Lake : 161.1 hours (6.71 days) Removal In Wastewater Treatment: Total removal: 70.40 percent Total biodegradation: 0.59 percent Total sludge adsorption: 66.52 percent Total to Air: 3.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.676 5.62 1000 Water 16.1 360 1000 Soil 72.4 720 1000 Sediment 10.9 3.24e+003 0 Persistence Time: 478 hr
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