1,3-Dibromobenzene C6H4Br2 structure – Flashcards
Flashcard maker : Roman Peck
Contents
| Molecular Formula | C6H4Br2 |
| Average mass | 235.904 Da |
| Density | 1.9±0.1 g/cm3 |
| Boiling Point | 217.5±13.0 °C at 760 mmHg |
| Flash Point | 93.9±0.0 °C |
| Molar Refractivity | 41.6±0.3 cm3 |
| Polarizability | 16.5±0.5 10-24cm3 |
| Surface Tension | 41.0±3.0 dyne/cm |
| Molar Volume | 121.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.9±0.1 g/cm3 |
| Boiling Point: | 217.5±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.5±3.0 kJ/mol |
| Flash Point: | 93.9±0.0 °C |
| Index of Refraction: | 1.599 |
| Molar Refractivity: | 41.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.71 |
| ACD/LogD (pH 5.5): | 3.74 |
| ACD/BCF (pH 5.5): | 411.40 |
| ACD/KOC (pH 5.5): | 2587.57 |
| ACD/LogD (pH 7.4): | 3.74 |
| ACD/BCF (pH 7.4): | 411.40 |
| ACD/KOC (pH 7.4): | 2587.57 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 16.5±0.5 10-24cm3 |
| Surface Tension: | 41.0±3.0 dyne/cm |
| Molar Volume: | 121.8±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) = 3.77 Log Kow (Exper. database match) = 3.75 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.27 (Adapted Stein & Brown method) Melting Pt (deg C): 27.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.145 (Mean VP of Antoine & Grain methods) MP (exp database): -7 deg C BP (exp database): 218 deg C VP (exp database): 2.69E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 17.74 log Kow used: 3.75 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 67.5 mg/L (35 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 116.5 mg/L Wat Sol (Exper. database match) = 67.50 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.55E-004 atm-m3/mole Group Method: 9.30E-004 atm-m3/mole Exper Database: 1.24E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.537E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (exp database) Log Kaw used: -1.295 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4146 Biowin2 (Non-Linear Model) : 0.0242 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4058 (weeks-months) Biowin4 (Primary Survey Model) : 3.2004 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3767 Biowin6 (MITI Non-Linear Model): 0.3101 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): 35.9 Pa (0.269 mm Hg) Log Koa (Koawin est ): 5.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E-008 Octanol/air (Koa) model: 2.72E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.02E-006 Mackay model : 6.69E-006 Octanol/air (Koa) model: 2.18E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7727 E-12 cm3/molecule-sec Half-Life = 13.843 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.86E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 434 Log Koc: 2.638 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 = 2.188 (BCF = 154) log Kow used: 3.75 (expkow database) Volatilization from Water: Henry LC: 0.00124 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.293 hours Half-Life from Model Lake : 153.8 hours (6.408 days) Removal In Wastewater Treatment: Total removal: 44.95 percent Total biodegradation: 0.18 percent Total sludge adsorption: 17.05 percent Total to Air: 27.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.66 332 1000 Water 10.5 900 1000 Soil 82.5 1.8e+003 1000 Sediment 1.37 8.1e+003 0 Persistence Time: 842 hr
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