BBOT C26H26N2O2S structure – Flashcards
Flashcard maker : Briley Leonard
Contents
| Molecular Formula | C26H26N2O2S |
| Average mass | 430.562 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 531.2±45.0 °C at 760 mmHg |
| Flash Point | 275.1±28.7 °C |
| Molar Refractivity | 127.1±0.3 cm3 |
| Polarizability | 50.4±0.5 10-24cm3 |
| Surface Tension | 44.4±3.0 dyne/cm |
| Molar Volume | 363.1±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 531.2±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 77.6±3.0 kJ/mol |
| Flash Point: | 275.1±28.7 °C |
| Index of Refraction: | 1.617 |
| Molar Refractivity: | 127.1±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 8.98 |
| ACD/LogD (pH 5.5): | 7.59 |
| ACD/BCF (pH 5.5): | 348458.81 |
| ACD/KOC (pH 5.5): | 322273.06 |
| ACD/LogD (pH 7.4): | 7.60 |
| ACD/BCF (pH 7.4): | 349634.97 |
| ACD/KOC (pH 7.4): | 323360.84 |
| Polar Surface Area: | 80 Å2 |
| Polarizability: | 50.4±0.5 10-24cm3 |
| Surface Tension: | 44.4±3.0 dyne/cm |
| Molar Volume: | 363.1±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) = 8.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.69 (Adapted Stein & Brown method) Melting Pt (deg C): 245.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-012 (Modified Grain method) Subcooled liquid VP: 4.26E-010 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): 6.785e-006 log Kow used: 8.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00016855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.436E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.61 (KowWin est) Log Kaw used: -10.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1747 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8234 (months ) Biowin4 (Primary Survey Model) : 2.9197 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3654 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0732 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): 5.68E-008 Pa (4.26E-010 mm Hg) Log Koa (Koawin est ): 18.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.8 Octanol/air (Koa) model: 1.31E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.4315 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.825 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.363E+008 Log Koc: 8.373 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 = 2.603 (BCF = 400.5) log Kow used: 8.61 (estimated) Volatilization from Water: Henry LC: 1.87E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.497E+008 hours (2.707E+007 days) Half-Life from Model Lake : 7.087E+009 hours (2.953E+008 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0105 5.65 1000 Water 1.2 1.44e+003 1000 Soil 39.7 2.88e+003 1000 Sediment 59.1 1.3e+004 0 Persistence Time: 5.86e+003 hr
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