Octodrine C8H19N structure – Flashcards
Flashcard maker : Brooke Sharp
Contents
| Molecular Formula | C8H19N |
| Average mass | 129.243 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 155.0±0.0 °C at 760 mmHg |
| Flash Point | 48.9±0.0 °C |
| Molar Refractivity | 42.6±0.3 cm3 |
| Polarizability | 16.9±0.5 10-24cm3 |
| Surface Tension | 26.5±3.0 dyne/cm |
| Molar Volume | 165.0±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: | 155.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 3.1±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.2±3.0 kJ/mol |
| Flash Point: | 48.9±0.0 °C |
| Index of Refraction: | 1.429 |
| Molar Refractivity: | 42.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.69 |
| ACD/LogD (pH 5.5): | -0.49 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -0.38 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 16.9±0.5 10-24cm3 |
| Surface Tension: | 26.5±3.0 dyne/cm |
| Molar Volume: | 165.0±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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 152.57 (Adapted Stein & Brown method) Melting Pt (deg C): -32.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 155 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5123 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4946.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.51E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.056E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -2.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.297 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8398 Biowin2 (Non-Linear Model) : 0.9075 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9380 (weeks ) Biowin4 (Primary Survey Model) : 3.7045 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4091 Biowin6 (MITI Non-Linear Model): 0.4151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5209 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 387 Pa (2.9 mm Hg) Log Koa (Koawin est ): 5.297 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76E-009 Octanol/air (Koa) model: 4.86E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.8E-007 Mackay model : 6.21E-007 Octanol/air (Koa) model: 3.89E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.3188 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.5E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 493.3 Log Koc: 2.693 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 = 1.342 (BCF = 21.99) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 5.51E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 13.24 hours Half-Life from Model Lake : 239.8 hours (9.99 days) Removal In Wastewater Treatment: Total removal: 6.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.43 percent Total to Air: 2.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.653 5.1 1000 Water 24.8 360 1000 Soil 74.3 720 1000 Sediment 0.222 3.24e+003 0 Persistence Time: 418 hr
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