methaqualone C16H14N2O structure – Flashcards
Flashcard maker : Steven Ramirez
Contents
| Molecular Formula | C16H14N2O |
| Average mass | 250.295 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 406.9±38.0 °C at 760 mmHg |
| Flash Point | 199.9±26.8 °C |
| Molar Refractivity | 76.1±0.5 cm3 |
| Polarizability | 30.2±0.5 10-24cm3 |
| Surface Tension | 43.0±7.0 dyne/cm |
| Molar Volume | 215.7±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 406.9±38.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 65.9±3.0 kJ/mol |
| Flash Point: | 199.9±26.8 °C |
| Index of Refraction: | 1.624 |
| Molar Refractivity: | 76.1±0.5 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.50 |
| ACD/LogD (pH 5.5): | 2.57 |
| ACD/BCF (pH 5.5): | 53.10 |
| ACD/KOC (pH 5.5): | 597.19 |
| ACD/LogD (pH 7.4): | 2.57 |
| ACD/BCF (pH 7.4): | 53.25 |
| ACD/KOC (pH 7.4): | 598.87 |
| Polar Surface Area: | 33 Å2 |
| Polarizability: | 30.2±0.5 10-24cm3 |
| Surface Tension: | 43.0±7.0 dyne/cm |
| Molar Volume: | 215.7±7.0 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.56 (Adapted Stein & Brown method) Melting Pt (deg C): 170.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-007 (Modified Grain method) MP (exp database): 120 deg C Subcooled liquid VP: 3.67E-006 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): 4.73 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.917E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -6.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8932 Biowin2 (Non-Linear Model) : 0.9384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5170 (weeks-months) Biowin4 (Primary Survey Model) : 3.6235 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2017 Biowin6 (MITI Non-Linear Model): 0.0740 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9466 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): 0.000489 Pa (3.67E-006 mm Hg) Log Koa (Koawin est ): 11.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00613 Octanol/air (Koa) model: 0.0466 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.181 Mackay model : 0.329 Octanol/air (Koa) model: 0.788 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.6431 E-12 cm3/molecule-sec Half-Life = 0.643 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.712 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2536 Log Koc: 3.404 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 = 2.634 (BCF = 430.2) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 2.76E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.356E+005 hours (1.398E+004 days) Half-Life from Model Lake : 3.661E+006 hours (1.526E+005 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.0199 15.4 1000 Water 10.6 900 1000 Soil 84 1.8e+003 1000 Sediment 5.39 8.1e+003 0 Persistence Time: 1.89e+003 hr
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