7-Bromo-2-naphthol C10H7BrO structure – Flashcards
Flashcard maker : Deloris Connelly
| Molecular Formula | C10H7BrO |
| Average mass | 223.066 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 353.8±15.0 °C at 760 mmHg |
| Flash Point | 167.8±20.4 °C |
| Molar Refractivity | 53.7±0.3 cm3 |
| Polarizability | 21.3±0.5 10-24cm3 |
| Surface Tension | 55.2±3.0 dyne/cm |
| Molar Volume | 138.2±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: | 1.6±0.1 g/cm3 |
| Boiling Point: | 353.8±15.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 62.2±3.0 kJ/mol |
| Flash Point: | 167.8±20.4 °C |
| Index of Refraction: | 1.705 |
| Molar Refractivity: | 53.7±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.48 |
| ACD/LogD (pH 5.5): | 3.54 |
| ACD/BCF (pH 5.5): | 286.92 |
| ACD/KOC (pH 5.5): | 1999.13 |
| ACD/LogD (pH 7.4): | 3.53 |
| ACD/BCF (pH 7.4): | 282.14 |
| ACD/KOC (pH 7.4): | 1965.88 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 21.3±0.5 10-24cm3 |
| Surface Tension: | 55.2±3.0 dyne/cm |
| Molar Volume: | 138.2±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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.25 (Adapted Stein & Brown method) Melting Pt (deg C): 98.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-005 (Modified Grain method) Subcooled liquid VP: 0.000191 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): 110.7 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 326.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-008 atm-m3/mole Group Method: 1.90E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.757E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -6.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6468 Biowin2 (Non-Linear Model) : 0.2833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6266 (weeks-months) Biowin4 (Primary Survey Model) : 3.4121 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3288 Biowin6 (MITI Non-Linear Model): 0.2310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3442 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): 0.0255 Pa (0.000191 mm Hg) Log Koa (Koawin est ): 9.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000118 Octanol/air (Koa) model: 0.00105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00424 Mackay model : 0.00934 Octanol/air (Koa) model: 0.0773 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.6127 E-12 cm3/molecule-sec Half-Life = 0.338 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.060 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00679 (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 = 2.056 (BCF = 113.7) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 1.9E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.603E+004 hours (1918 days) Half-Life from Model Lake : 5.022E+005 hours (2.093E+004 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 0.0969 8.12 1000 Water 13.4 900 1000 Soil 85.3 1.8e+003 1000 Sediment 1.17 8.1e+003 0 Persistence Time: 1.52e+003 hr
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