Bromothiophene C4H3BrS structure – Flashcards
Flashcard maker : Collin Foley
Contents
| Molecular Formula | C4H3BrS |
| Average mass | 163.036 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 150.0±0.0 °C at 760 mmHg |
| Flash Point | 47.1±19.8 °C |
| Molar Refractivity | 32.3±0.3 cm3 |
| Polarizability | 12.8±0.5 10-24cm3 |
| Surface Tension | 41.2±3.0 dyne/cm |
| Molar Volume | 95.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.7±0.1 g/cm3 |
| Boiling Point: | 150.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 5.0±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.1±3.0 kJ/mol |
| Flash Point: | 47.1±19.8 °C |
| Index of Refraction: | 1.595 |
| Molar Refractivity: | 32.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.75 |
| ACD/LogD (pH 5.5): | 2.67 |
| ACD/BCF (pH 5.5): | 63.54 |
| ACD/KOC (pH 5.5): | 679.58 |
| ACD/LogD (pH 7.4): | 2.67 |
| ACD/BCF (pH 7.4): | 63.54 |
| ACD/KOC (pH 7.4): | 679.58 |
| Polar Surface Area: | 28 Å2 |
| Polarizability: | 12.8±0.5 10-24cm3 |
| Surface Tension: | 41.2±3.0 dyne/cm |
| Molar Volume: | 95.1±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) = 2.70 Log Kow (Exper. database match) = 2.75 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 172.93 (Adapted Stein & Brown method) Melting Pt (deg C): 7.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 150 deg C VP (exp database): 2.34E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 297.1 log Kow used: 2.75 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1184.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.895E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (exp database) Log Kaw used: -1.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5596 Biowin2 (Non-Linear Model) : 0.2720 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7029 (weeks-months) Biowin4 (Primary Survey Model) : 3.4590 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4186 Biowin6 (MITI Non-Linear Model): 0.4211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5498 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): 3.12E+003 Pa (23.4 mm Hg) Log Koa (Koawin est ): 4.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62E-010 Octanol/air (Koa) model: 2.88E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.47E-008 Mackay model : 7.69E-008 Octanol/air (Koa) model: 2.31E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.9992 E-12 cm3/molecule-sec Half-Life = 1.783 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.395 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.58E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 145.3 Log Koc: 2.162 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 = 1.418 (BCF = 26.15) log Kow used: 2.75 (expkow database) Volatilization from Water: Henry LC: 0.00117 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.942 hours Half-Life from Model Lake : 128.2 hours (5.344 days) Removal In Wastewater Treatment: Total removal: 34.98 percent Total biodegradation: 0.08 percent Total sludge adsorption: 3.15 percent Total to Air: 31.74 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.28 42.8 1000 Water 23.4 900 1000 Soil 69 1.8e+003 1000 Sediment 0.312 8.1e+003 0 Persistence Time: 386 hr
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