Propylamine C3H9N structure – Flashcards
Flashcard maker : Suzette Hendon
Contents
| Molecular Formula | C3H9N |
| Average mass | 59.110 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 46.9±3.0 °C at 760 mmHg |
| Flash Point | -37.2±0.0 °C |
| Molar Refractivity | 19.5±0.3 cm3 |
| Polarizability | 7.7±0.5 10-24cm3 |
| Surface Tension | 23.8±3.0 dyne/cm |
| Molar Volume | 81.7±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: | 0.7±0.1 g/cm3 |
| Boiling Point: | 46.9±3.0 °C at 760 mmHg |
| Vapour Pressure: | 328.8±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 29.5±0.0 kJ/mol |
| Flash Point: | -37.2±0.0 °C |
| Index of Refraction: | 1.392 |
| Molar Refractivity: | 19.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.40 |
| ACD/LogD (pH 5.5): | -2.68 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -2.45 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 7.7±0.5 10-24cm3 |
| Surface Tension: | 23.8±3.0 dyne/cm |
| Molar Volume: | 81.7±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) = 0.34 Log Kow (Exper. database match) = 0.48 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 62.74 (Adapted Stein & Brown method) Melting Pt (deg C): -71.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 327 (Mean VP of Antoine & Grain methods) MP (exp database): -83 deg C BP (exp database): 47.2 deg C VP (exp database): 3.10E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.438e+005 log Kow used: 0.48 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9011e+005 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-005 atm-m3/mole Group Method: 1.23E-005 atm-m3/mole Exper Database: 1.48E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.677E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.48 (exp database) Log Kaw used: -3.218 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8732 Biowin2 (Non-Linear Model) : 0.9637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0930 (weeks ) Biowin4 (Primary Survey Model) : 3.8057 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6688 Biowin6 (MITI Non-Linear Model): 0.8042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9858 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): 4.13E+004 Pa (310 mm Hg) Log Koa (Koawin est ): 3.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E-011 Octanol/air (Koa) model: 1.22E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.62E-009 Mackay model : 5.81E-009 Octanol/air (Koa) model: 9.8E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0001 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.889 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.21E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.9 Log Koc: 1.517 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: 0.48 (expkow database) Volatilization from Water: Henry LC: 1.48E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 31.2 hours (1.3 days) Half-Life from Model Lake : 404.8 hours (16.87 days) Removal In Wastewater Treatment: Total removal: 2.67 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.82 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.29 7.78 1000 Water 47.2 360 1000 Soil 51.4 720 1000 Sediment 0.0888 3.24e+003 0 Persistence Time: 317 hr
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