Harmine C13H12N2O structure – Flashcards
Flashcard maker : Ethan Carter
Contents
| Molecular Formula | C13H12N2O |
| Average mass | 212.247 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 421.4±40.0 °C at 760 mmHg |
| Flash Point | 139.8±17.0 °C |
| Molar Refractivity | 66.0±0.3 cm3 |
| Polarizability | 26.2±0.5 10-24cm3 |
| Surface Tension | 55.7±3.0 dyne/cm |
| Molar Volume | 169.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Spectroscopy
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 421.4±40.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 64.9±3.0 kJ/mol |
| Flash Point: | 139.8±17.0 °C |
| Index of Refraction: | 1.706 |
| Molar Refractivity: | 66.0±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.17 |
| ACD/LogD (pH 5.5): | 0.49 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 3.46 |
| ACD/LogD (pH 7.4): | 1.61 |
| ACD/BCF (pH 7.4): | 4.78 |
| ACD/KOC (pH 7.4): | 45.40 |
| Polar Surface Area: | 38 Å2 |
| Polarizability: | 26.2±0.5 10-24cm3 |
| Surface Tension: | 55.7±3.0 dyne/cm |
| Molar Volume: | 169.5±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) = 2.83 Log Kow (Exper. database match) = 3.56 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.88 (Adapted Stein & Brown method) Melting Pt (deg C): 139.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-008 (Modified Grain method) MP (exp database): 273 deg C Subcooled liquid VP: 2.41E-005 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): 2.676 log Kow used: 3.56 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 461.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-012 atm-m3/mole Group Method: 6.43E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.686E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (exp database) Log Kaw used: -9.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.080 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8331 Biowin2 (Non-Linear Model) : 0.9438 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5971 (weeks-months) Biowin4 (Primary Survey Model) : 3.5501 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3589 Biowin6 (MITI Non-Linear Model): 0.2056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0856 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): 0.00321 Pa (2.41E-005 mm Hg) Log Koa (Koawin est ): 13.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000934 Octanol/air (Koa) model: 2.95 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0326 Mackay model : 0.0695 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.9656 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0511 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.329E+004 Log Koc: 4.124 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 = 2.041 (BCF = 110) log Kow used: 3.56 (expkow database) Volatilization from Water: Henry LC: 6.43E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.327E+006 hours (5.527E+004 days) Half-Life from Model Lake : 1.447E+007 hours (6.03E+005 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 0.00969 1.28 1000 Water 12.6 900 1000 Soil 86.3 1.8e+003 1000 Sediment 1.05 8.1e+003 0 Persistence Time: 1.64e+003 hr
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