3-phenylpropanamine C9H13N structure – Flashcards
Flashcard maker : Thomas Owen
Contents
| Molecular Formula | C9H13N |
| Average mass | 135.206 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 217.3±19.0 °C at 760 mmHg |
| Flash Point | 90.6±0.0 °C |
| Molar Refractivity | 44.0±0.3 cm3 |
| Polarizability | 17.4±0.5 10-24cm3 |
| Surface Tension | 37.6±3.0 dyne/cm |
| Molar Volume | 142.4±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 217.3±19.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.4±3.0 kJ/mol |
| Flash Point: | 90.6±0.0 °C |
| Index of Refraction: | 1.530 |
| Molar Refractivity: | 44.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.83 |
| ACD/LogD (pH 5.5): | -1.43 |
| 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: | 17.4±0.5 10-24cm3 |
| Surface Tension: | 37.6±3.0 dyne/cm |
| Molar Volume: | 142.4±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) = 2.05 Log Kow (Exper. database match) = 1.83 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 223.10 (Adapted Stein & Brown method) Melting Pt (deg C): 22.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.125 (Mean VP of Antoine & Grain methods) BP (exp database): 221 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.443e+004 log Kow used: 1.83 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3277.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-006 atm-m3/mole Group Method: 2.56E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.103E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (exp database) Log Kaw used: -4.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0198 Biowin2 (Non-Linear Model) : 0.9898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8720 (weeks ) Biowin4 (Primary Survey Model) : 3.6323 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4274 Biowin6 (MITI Non-Linear Model): 0.4189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6846 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): 15.5 Pa (0.116 mm Hg) Log Koa (Koawin est ): 6.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E-007 Octanol/air (Koa) model: 3.76E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.01E-006 Mackay model : 1.55E-005 Octanol/air (Koa) model: 3.01E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.0910 E-12 cm3/molecule-sec Half-Life = 0.274 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.283 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1323 Log Koc: 3.122 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 = 0.709 (BCF = 5.118) log Kow used: 1.83 (expkow database) Volatilization from Water: Henry LC: 2.56E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2661 hours (110.9 days) Half-Life from Model Lake : 2.912E+004 hours (1213 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.642 6.57 1000 Water 32.9 360 1000 Soil 66.4 720 1000 Sediment 0.0982 3.24e+003 0 Persistence Time: 427 hr
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