Pentabromophenol C6HBr5O structure – Flashcards
Flashcard maker : Isabel Padilla
Contents
| Molecular Formula | C6HBr5O |
| Average mass | 488.591 Da |
| Density | 2.9±0.1 g/cm3 |
| Boiling Point | 352.3±37.0 °C at 760 mmHg |
| Flash Point | 166.9±26.5 °C |
| Molar Refractivity | 66.6±0.3 cm3 |
| Polarizability | 26.4±0.5 10-24cm3 |
| Surface Tension | 62.6±3.0 dyne/cm |
| Molar Volume | 168.8±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: | 2.9±0.1 g/cm3 |
| Boiling Point: | 352.3±37.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 62.1±3.0 kJ/mol |
| Flash Point: | 166.9±26.5 °C |
| Index of Refraction: | 1.719 |
| Molar Refractivity: | 66.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.10 |
| ACD/LogD (pH 5.5): | 5.06 |
| ACD/BCF (pH 5.5): | 2258.20 |
| ACD/KOC (pH 5.5): | 4247.44 |
| ACD/LogD (pH 7.4): | 3.42 |
| ACD/BCF (pH 7.4): | 50.88 |
| ACD/KOC (pH 7.4): | 95.71 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 26.4±0.5 10-24cm3 |
| Surface Tension: | 62.6±3.0 dyne/cm |
| Molar Volume: | 168.8±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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.84 (Adapted Stein & Brown method) Melting Pt (deg C): 154.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.08E-008 (Modified Grain method) MP (exp database): 229.5 deg C Subcooled liquid VP: 8E-006 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): 0.02605 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.538 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.63E-009 atm-m3/mole Group Method: 8.29E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.254E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -6.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0790 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4958 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4150 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1567 Biowin6 (MITI Non-Linear Model): 0.0271 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9168 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): 0.00107 Pa (8E-006 mm Hg) Log Koa (Koawin est ): 12.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00281 Octanol/air (Koa) model: 0.973 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0922 Mackay model : 0.184 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4510 E-12 cm3/molecule-sec Half-Life = 23.718 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3380 Log Koc: 3.529 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 = 3.491 (BCF = 3100) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 8.29E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.561E+005 hours (6505 days) Half-Life from Model Lake : 1.703E+006 hours (7.097E+004 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.0147 569 1000 Water 1.26 4.32e+003 1000 Soil 60.7 8.64e+003 1000 Sediment 38 3.89e+004 0 Persistence Time: 1.26e+004 hr
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