5,5′-Dibromo-2,2′-bithiophene C8H4Br2S2 structure – Flashcards
Flashcard maker : James Storer
Contents
| Molecular Formula | C8H4Br2S2 |
| Average mass | 324.055 Da |
| Density | 2.0±0.1 g/cm3 |
| Boiling Point | 318.6±37.0 °C at 760 mmHg |
| Flash Point | 146.5±26.5 °C |
| Molar Refractivity | 63.0±0.3 cm3 |
| Polarizability | 25.0±0.5 10-24cm3 |
| Surface Tension | 53.0±3.0 dyne/cm |
| Molar Volume | 166.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 2.0±0.1 g/cm3 |
| Boiling Point: | 318.6±37.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.8±3.0 kJ/mol |
| Flash Point: | 146.5±26.5 °C |
| Index of Refraction: | 1.683 |
| Molar Refractivity: | 63.0±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.10 |
| ACD/LogD (pH 5.5): | 4.78 |
| ACD/BCF (pH 5.5): | 2508.72 |
| ACD/KOC (pH 5.5): | 9438.93 |
| ACD/LogD (pH 7.4): | 4.78 |
| ACD/BCF (pH 7.4): | 2508.72 |
| ACD/KOC (pH 7.4): | 9438.93 |
| Polar Surface Area: | 56 Å2 |
| Polarizability: | 25.0±0.5 10-24cm3 |
| Surface Tension: | 53.0±3.0 dyne/cm |
| Molar Volume: | 166.0±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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.58 (Adapted Stein & Brown method) Melting Pt (deg C): 129.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.95E-006 (Modified Grain method) Subcooled liquid VP: 8.72E-005 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): 0.3358 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7644 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.009E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -3.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3726 Biowin2 (Non-Linear Model) : 0.0070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2111 (months ) Biowin4 (Primary Survey Model) : 3.0732 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1145 Biowin6 (MITI Non-Linear Model): 0.0341 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 0.0116 Pa (8.72E-005 mm Hg) Log Koa (Koawin est ): 8.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000258 Octanol/air (Koa) model: 4.69E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00923 Mackay model : 0.0202 Octanol/air (Koa) model: 0.00374 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.5531 E-12 cm3/molecule-sec Half-Life = 1.416 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.993 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0147 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4820 Log Koc: 3.683 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 = 3.287 (BCF = 1935) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 1.94E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 56.16 hours (2.34 days) Half-Life from Model Lake : 763.6 hours (31.82 days) Removal In Wastewater Treatment: Total removal: 82.69 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.85 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.49 34 1000 Water 7.28 1.44e+003 1000 Soil 59.5 2.88e+003 1000 Sediment 32.7 1.3e+004 0 Persistence Time: 2.36e+003 hr
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