Tryptamine C10H12N2 structure – Flashcards
Flashcard maker : Elizabeth Mcdonald
Contents
| Molecular Formula | C10H12N2 |
| Average mass | 160.216 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 378.8±0.0 °C at 760 mmHg |
| Flash Point | 187.7±8.1 °C |
| Molar Refractivity | 51.6±0.3 cm3 |
| Polarizability | 20.5±0.5 10-24cm3 |
| Surface Tension | 54.7±3.0 dyne/cm |
| Molar Volume | 138.4±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 378.8±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 62.7±3.0 kJ/mol |
| Flash Point: | 187.7±8.1 °C |
| Index of Refraction: | 1.669 |
| Molar Refractivity: | 51.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.38 |
| ACD/LogD (pH 5.5): | -1.42 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -0.70 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 42 Å2 |
| Polarizability: | 20.5±0.5 10-24cm3 |
| Surface Tension: | 54.7±3.0 dyne/cm |
| Molar Volume: | 138.4±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) = 1.27 Log Kow (Exper. database match) = 1.55 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.63 (Adapted Stein & Brown method) Melting Pt (deg C): 95.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.37E-005 (Modified Grain method) MP (exp database): 118 deg C Subcooled liquid VP: 0.000614 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): 3.301e+004 log Kow used: 1.55 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3739.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-010 atm-m3/mole Group Method: 6.74E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.707E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (exp database) Log Kaw used: -8.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8798 Biowin2 (Non-Linear Model) : 0.9184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7947 (weeks ) Biowin4 (Primary Survey Model) : 3.5913 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3036 Biowin6 (MITI Non-Linear Model): 0.1856 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4404 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): 0.0819 Pa (0.000614 mm Hg) Log Koa (Koawin est ): 9.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66E-005 Octanol/air (Koa) model: 0.0016 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00132 Mackay model : 0.00292 Octanol/air (Koa) model: 0.114 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.8328 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00212 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4410 Log Koc: 3.644 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 = 0.493 (BCF = 3.115) log Kow used: 1.55 (expkow database) Volatilization from Water: Henry LC: 6.74E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.1E+007 hours (4.581E+005 days) Half-Life from Model Lake : 1.2E+008 hours (4.998E+006 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00139 1.1 1000 Water 28.6 360 1000 Soil 71.4 720 1000 Sediment 0.0697 3.24e+003 0 Persistence Time: 653 hr
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