Serotonin C10H12N2O structure – Flashcards
Flashcard maker : Daniel Hardy
| Molecular Formula | C10H12N2O |
| Average mass | 176.215 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 416.1±30.0 °C at 760 mmHg |
| Flash Point | 205.4±24.6 °C |
| Molar Refractivity | 53.5±0.3 cm3 |
| Polarizability | 21.2±0.5 10-24cm3 |
| Surface Tension | 67.0±3.0 dyne/cm |
| Molar Volume | 136.8±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 416.1±30.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 69.5±3.0 kJ/mol |
| Flash Point: | 205.4±24.6 °C |
| Index of Refraction: | 1.711 |
| Molar Refractivity: | 53.5±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.21 |
| ACD/LogD (pH 5.5): | -2.49 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.71 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 62 Å2 |
| Polarizability: | 21.2±0.5 10-24cm3 |
| Surface Tension: | 67.0±3.0 dyne/cm |
| Molar Volume: | 136.8±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) = 0.79 Log Kow (Exper. database match) = 0.21 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.09 (Adapted Stein & Brown method) Melting Pt (deg C): 130.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.38E-007 (Modified Grain method) MP (exp database): 167.5 deg C Subcooled liquid VP: 2.18E-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): 1e+006 log Kow used: 0.21 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2e+004 mg/L (27 deg C) Exper. Ref: HORN,AS (1981) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1691e+005 mg/L Wat Sol (Exper. database match) = 20000.00 Exper. Ref: HORN,AS (1981) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-014 atm-m3/mole Group Method: 8.29E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.711E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.21 (exp database) Log Kaw used: -12.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9880 Biowin2 (Non-Linear Model) : 0.9570 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8157 (weeks ) Biowin4 (Primary Survey Model) : 3.6079 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3120 Biowin6 (MITI Non-Linear Model): 0.1719 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6166 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): 0.00291 Pa (2.18E-005 mm Hg) Log Koa (Koawin est ): 12.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00103 Octanol/air (Koa) model: 0.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0359 Mackay model : 0.0763 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.9728 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7142 Log Koc: 3.854 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: 0.21 (expkow database) Volatilization from Water: Henry LC: 8.29E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.375E+010 hours (3.906E+009 days) Half-Life from Model Lake : 1.023E+012 hours (4.262E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.15e-007 1.1 1000 Water 38.2 360 1000 Soil 61.8 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 585 hr
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