3-Bromophenol C6H5BrO structure – Flashcards
Flashcard maker : Tilly Wilkinson
Contents
| Molecular Formula | C6H5BrO |
| Average mass | 173.007 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 235.5±0.0 °C at 760 mmHg |
| Flash Point | 91.1±19.8 °C |
| Molar Refractivity | 35.8±0.3 cm3 |
| Polarizability | 14.2±0.5 10-24cm3 |
| Surface Tension | 47.2±3.0 dyne/cm |
| Molar Volume | 104.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 235.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.1±3.0 kJ/mol |
| Flash Point: | 91.1±19.8 °C |
| Index of Refraction: | 1.605 |
| Molar Refractivity: | 35.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.63 |
| ACD/LogD (pH 5.5): | 2.60 |
| ACD/BCF (pH 5.5): | 56.01 |
| ACD/KOC (pH 5.5): | 620.84 |
| ACD/LogD (pH 7.4): | 2.59 |
| ACD/BCF (pH 7.4): | 54.65 |
| ACD/KOC (pH 7.4): | 605.79 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 14.2±0.5 10-24cm3 |
| Surface Tension: | 47.2±3.0 dyne/cm |
| Molar Volume: | 104.0±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) = 2.40 Log Kow (Exper. database match) = 2.63 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 223.04 (Adapted Stein & Brown method) Melting Pt (deg C): 38.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.02 (Modified Grain method) MP (exp database): 33 deg C BP (exp database): 236.5 deg C Subcooled liquid VP: 0.0235 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): 1284 log Kow used: 2.63 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.3e+004 mg/L (25 deg C) Exper. Ref: CHEM INSPECT TEST INST (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14308 mg/L Wat Sol (Exper. database match) = 23000.00 Exper. Ref: CHEM INSPECT TEST INST (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-007 atm-m3/mole Group Method: 2.74E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.546E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (exp database) Log Kaw used: -5.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.670 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6707 Biowin2 (Non-Linear Model) : 0.4459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7372 (weeks-months) Biowin4 (Primary Survey Model) : 3.4843 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4613 Biowin6 (MITI Non-Linear Model): 0.5005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5351 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): 3.13 Pa (0.0235 mm Hg) Log Koa (Koawin est ): 7.670 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57E-007 Octanol/air (Koa) model: 1.15E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.46E-005 Mackay model : 7.66E-005 Octanol/air (Koa) model: 0.000918 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.1197 E-12 cm3/molecule-sec Half-Life = 0.506 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.077 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.56E-005 (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 = 1.325 (BCF = 21.14) log Kow used: 2.63 (expkow database) Volatilization from Water: Henry LC: 2.74E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2812 hours (117.2 days) Half-Life from Model Lake : 3.079E+004 hours (1283 days) Removal In Wastewater Treatment: Total removal: 3.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.422 12.2 1000 Water 20.7 900 1000 Soil 78.7 1.8e+003 1000 Sediment 0.217 8.1e+003 0 Persistence Time: 1.05e+003 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
