Dibenzo[b,f][1,4]thiazepinone C13H9NOS structure – Flashcards
Flashcard maker : Millie Miller
Contents
| Molecular Formula | C13H9NOS |
| Average mass | 227.282 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 309.2±12.0 °C at 760 mmHg |
| Flash Point | 140.8±19.6 °C |
| Molar Refractivity | 65.4±0.3 cm3 |
| Polarizability | 25.9±0.5 10-24cm3 |
| Surface Tension | 51.2±3.0 dyne/cm |
| Molar Volume | 175.8±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: | 309.2±12.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.0±3.0 kJ/mol |
| Flash Point: | 140.8±19.6 °C |
| Index of Refraction: | 1.667 |
| Molar Refractivity: | 65.4±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.97 |
| ACD/LogD (pH 5.5): | 2.69 |
| ACD/BCF (pH 5.5): | 65.16 |
| ACD/KOC (pH 5.5): | 691.91 |
| ACD/LogD (pH 7.4): | 2.69 |
| ACD/BCF (pH 7.4): | 65.16 |
| ACD/KOC (pH 7.4): | 691.90 |
| Polar Surface Area: | 54 Å2 |
| Polarizability: | 25.9±0.5 10-24cm3 |
| Surface Tension: | 51.2±3.0 dyne/cm |
| Molar Volume: | 175.8±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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.77 (Adapted Stein & Brown method) Melting Pt (deg C): 176.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.77E-008 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 4.233 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.9981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.23E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.076E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -8.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8495 Biowin2 (Non-Linear Model) : 0.9222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6427 (weeks-months) Biowin4 (Primary Survey Model) : 3.7253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2283 Biowin6 (MITI Non-Linear Model): 0.1008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4952 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): 0.000291 Pa (2.18E-006 mm Hg) Log Koa (Koawin est ): 12.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0103 Octanol/air (Koa) model: 0.316 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.272 Mackay model : 0.452 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0851 E-12 cm3/molecule-sec Half-Life = 0.560 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.725 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.362 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 656 Log Koc: 2.817 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 = 1.790 (BCF = 61.62) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 3.23E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.733E+007 hours (1.139E+006 days) Half-Life from Model Lake : 2.981E+008 hours (1.242E+007 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.000362 13.4 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.467 8.1e+003 0 Persistence Time: 1.81e+003 hr
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