O-DIBROMOBENZENE C6H4Br2 structure – Flashcards
Flashcard maker : Marlon Riddle
Contents
| Molecular Formula | C6H4Br2 |
| Average mass | 235.904 Da |
| Density | 1.9±0.1 g/cm3 |
| Boiling Point | 225.4±13.0 °C at 760 mmHg |
| Flash Point | 91.7±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
- Predicted – Mcule
- 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: | 225.4±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.3±3.0 kJ/mol |
| Flash Point: | 91.7±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: | 3.63 |
| ACD/LogD (pH 5.5): | 3.63 |
| ACD/BCF (pH 5.5): | 340.42 |
| ACD/KOC (pH 5.5): | 2259.56 |
| ACD/LogD (pH 7.4): | 3.63 |
| ACD/BCF (pH 7.4): | 340.42 |
| ACD/KOC (pH 7.4): | 2259.56 |
| 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) = 3.64 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): 0.101 (Mean VP of Antoine & Grain methods) MP (exp database): 7.1 deg C BP (exp database): 225 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 22.02 log Kow used: 3.64 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 74.6 mg/L (25 deg C) Exper. Ref: WAKITA,K ET AL (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 116.5 mg/L Wat Sol (Exper. database match) = 74.60 Exper. Ref: WAKITA,K ET AL (1986) 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 Henrys LC [VP/WSol estimate using EPI values]: 1.424E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (exp database) Log Kaw used: -1.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.096 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): 12.7 Pa (0.0949 mm Hg) Log Koa (Koawin est ): 5.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37E-007 Octanol/air (Koa) model: 3.06E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.56E-006 Mackay model : 1.9E-005 Octanol/air (Koa) model: 2.45E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3518 E-12 cm3/molecule-sec Half-Life = 30.403 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.38E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 443.1 Log Koc: 2.646 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 = 2.103 (BCF = 126.7) log Kow used: 3.64 (expkow database) Volatilization from Water: Henry LC: 0.00093 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.534 hours Half-Life from Model Lake : 156.4 hours (6.518 days) Removal In Wastewater Treatment: Total removal: 38.44 percent Total biodegradation: 0.17 percent Total sludge adsorption: 14.43 percent Total to Air: 23.85 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.12 730 1000 Water 10.7 900 1000 Soil 82.1 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 850 hr
