N-Acetylserotonin C12H14N2O2 structure – Flashcards
Flashcard maker : Linda Lynch
Contents
| Molecular Formula | C12H14N2O2 |
| Average mass | 218.252 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 556.8±40.0 °C at 760 mmHg |
| Flash Point | 290.6±27.3 °C |
| Molar Refractivity | 62.8±0.3 cm3 |
| Polarizability | 24.9±0.5 10-24cm3 |
| Surface Tension | 58.0±3.0 dyne/cm |
| Molar Volume | 172.1±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 556.8±40.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 87.0±3.0 kJ/mol |
| Flash Point: | 290.6±27.3 °C |
| Index of Refraction: | 1.651 |
| Molar Refractivity: | 62.8±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.13 |
| ACD/LogD (pH 5.5): | 1.13 |
| ACD/BCF (pH 5.5): | 4.25 |
| ACD/KOC (pH 5.5): | 98.01 |
| ACD/LogD (pH 7.4): | 1.13 |
| ACD/BCF (pH 7.4): | 4.24 |
| ACD/KOC (pH 7.4): | 97.91 |
| Polar Surface Area: | 65 Å2 |
| Polarizability: | 24.9±0.5 10-24cm3 |
| Surface Tension: | 58.0±3.0 dyne/cm |
| Molar Volume: | 172.1±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) = 1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.77 (Adapted Stein & Brown method) Melting Pt (deg C): 187.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-009 (Modified Grain method) Subcooled liquid VP: 9.96E-008 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): 1.585e+004 log Kow used: 1.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58477 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.588E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.08 (KowWin est) Log Kaw used: -14.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0243 Biowin2 (Non-Linear Model) : 0.9835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6442 (weeks-months) Biowin4 (Primary Survey Model) : 3.7094 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2807 Biowin6 (MITI Non-Linear Model): 0.1685 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2082 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): 1.33E-005 Pa (9.96E-008 mm Hg) Log Koa (Koawin est ): 15.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.226 Octanol/air (Koa) model: 1.6E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.891 Mackay model : 0.948 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.6010 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.607 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5801 Log Koc: 3.764 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 = 0.135 (BCF = 1.364) log Kow used: 1.08 (estimated) Volatilization from Water: Henry LC: 4.5E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.922E+013 hours (8.009E+011 days) Half-Life from Model Lake : 2.097E+014 hours (8.737E+012 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 6.98e-009 1.21 1000 Water 39.7 900 1000 Soil 60.2 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.07e+003 hr
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