Hordenine C10H15NO structure – Flashcards
Flashcard maker : Jessica Forbes
Contents
| Molecular Formula | C10H15NO |
| Average mass | 165.232 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 270.2±23.0 °C at 760 mmHg |
| Flash Point | 123.5±21.3 °C |
| Molar Refractivity | 50.7±0.3 cm3 |
| Polarizability | 20.1±0.5 10-24cm3 |
| Surface Tension | 39.8±3.0 dyne/cm |
| Molar Volume | 160.9±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 270.2±23.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.9±3.0 kJ/mol |
| Flash Point: | 123.5±21.3 °C |
| Index of Refraction: | 1.542 |
| Molar Refractivity: | 50.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.40 |
| ACD/LogD (pH 5.5): | -1.20 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -0.16 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 2.36 |
| Polar Surface Area: | 23 Å2 |
| Polarizability: | 20.1±0.5 10-24cm3 |
| Surface Tension: | 39.8±3.0 dyne/cm |
| Molar Volume: | 160.9±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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.40 (Adapted Stein & Brown method) Melting Pt (deg C): 60.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000604 (Modified Grain method) MP (exp database): 117.5 deg C Subcooled liquid VP: 0.00497 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): 1.226e+005 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 7000 mg/L ( deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89023 mg/L Wat Sol (Exper. database match) = 7000.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-010 atm-m3/mole Group Method: 3.97E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.071E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -7.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6341 Biowin2 (Non-Linear Model) : 0.4813 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5607 (weeks-months) Biowin4 (Primary Survey Model) : 3.2925 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2274 Biowin6 (MITI Non-Linear Model): 0.1454 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7947 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): 0.663 Pa (0.00497 mm Hg) Log Koa (Koawin est ): 9.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.53E-006 Octanol/air (Koa) model: 0.0005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000163 Mackay model : 0.000362 Octanol/air (Koa) model: 0.0385 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.1056 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.060 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000263 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1870 Log Koc: 3.272 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 = 0.482 (BCF = 3.032) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 3.97E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.896E+006 hours (7.899E+004 days) Half-Life from Model Lake : 2.068E+007 hours (8.617E+005 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.00437 2.12 1000 Water 32.6 900 1000 Soil 67.4 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.18e+003 hr
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