Thozalinone C11H12N2O2 structure – Flashcards
Flashcard maker : Cara Robinson
| Molecular Formula | C11H12N2O2 |
| Average mass | 204.225 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 294.8±43.0 °C at 760 mmHg |
| Flash Point | 132.1±28.2 °C |
| Molar Refractivity | 57.0±0.5 cm3 |
| Polarizability | 22.6±0.5 10-24cm3 |
| Surface Tension | 42.0±7.0 dyne/cm |
| Molar Volume | 170.2±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 294.8±43.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.5±3.0 kJ/mol |
| Flash Point: | 132.1±28.2 °C |
| Index of Refraction: | 1.585 |
| Molar Refractivity: | 57.0±0.5 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.82 |
| ACD/LogD (pH 5.5): | 0.99 |
| ACD/BCF (pH 5.5): | 3.34 |
| ACD/KOC (pH 5.5): | 82.43 |
| ACD/LogD (pH 7.4): | 0.99 |
| ACD/BCF (pH 7.4): | 3.34 |
| ACD/KOC (pH 7.4): | 82.43 |
| Polar Surface Area: | 42 Å2 |
| Polarizability: | 22.6±0.5 10-24cm3 |
| Surface Tension: | 42.0±7.0 dyne/cm |
| Molar Volume: | 170.2±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) = -0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.01 (Adapted Stein & Brown method) Melting Pt (deg C): 123.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-005 (Modified Grain method) MP (exp database): 134.5 deg C Subcooled liquid VP: 0.000155 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): 6.507e+004 log Kow used: -0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5879e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.89E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.080E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.23 (KowWin est) Log Kaw used: -9.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7784 Biowin2 (Non-Linear Model) : 0.8708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7699 (weeks ) Biowin4 (Primary Survey Model) : 3.5580 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1367 Biowin6 (MITI Non-Linear Model): 0.0781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4511 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): 0.0207 Pa (0.000155 mm Hg) Log Koa (Koawin est ): 9.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000145 Octanol/air (Koa) model: 0.000448 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00522 Mackay model : 0.0115 Octanol/air (Koa) model: 0.0346 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.8359 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.628 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00835 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 638.4 Log Koc: 2.805 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: -0.23 (estimated) Volatilization from Water: Henry LC: 7.89E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.06E+008 hours (4.419E+006 days) Half-Life from Model Lake : 1.157E+009 hours (4.82E+007 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 0.000187 3.26 1000 Water 38.7 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 581 hr
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