3-Bromoaniline C6H6BrN structure – Flashcards
Flashcard maker : Jaxon Wilson
Contents
| Molecular Formula | C6H6BrN |
| Average mass | 172.023 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 251.0±0.0 °C at 760 mmHg |
| Flash Point | 101.2±19.8 °C |
| Molar Refractivity | 38.2±0.3 cm3 |
| Polarizability | 15.1±0.5 10-24cm3 |
| Surface Tension | 47.7±3.0 dyne/cm |
| Molar Volume | 107.9±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: | 1.6±0.1 g/cm3 |
| Boiling Point: | 251.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.8±3.0 kJ/mol |
| Flash Point: | 101.2±19.8 °C |
| Index of Refraction: | 1.626 |
| Molar Refractivity: | 38.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.10 |
| ACD/LogD (pH 5.5): | 2.16 |
| ACD/BCF (pH 5.5): | 25.61 |
| ACD/KOC (pH 5.5): | 353.60 |
| ACD/LogD (pH 7.4): | 2.16 |
| ACD/BCF (pH 7.4): | 25.88 |
| ACD/KOC (pH 7.4): | 357.25 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 15.1±0.5 10-24cm3 |
| Surface Tension: | 47.7±3.0 dyne/cm |
| Molar Volume: | 107.9±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) = 1.97 Log Kow (Exper. database match) = 2.10 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.40 (Adapted Stein & Brown method) Melting Pt (deg C): 37.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0258 (Mean VP of Antoine & Grain methods) MP (exp database): 18.5 deg C BP (exp database): 251 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 967.9 log Kow used: 2.10 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5891.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.59E-007 atm-m3/mole Group Method: 9.09E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.034E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (exp database) Log Kaw used: -4.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3216 Biowin2 (Non-Linear Model) : 0.0466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5481 (weeks-months) Biowin4 (Primary Survey Model) : 3.3377 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2423 Biowin6 (MITI Non-Linear Model): 0.1565 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1765 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): 3.37 Pa (0.0253 mm Hg) Log Koa (Koawin est ): 6.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.89E-007 Octanol/air (Koa) model: 9.95E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.21E-005 Mackay model : 7.11E-005 Octanol/air (Koa) model: 7.96E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.7641 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.894 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.16E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.53 Log Koc: 1.861 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 = 0.917 (BCF = 8.26) log Kow used: 2.10 (expkow database) Volatilization from Water: Henry LC: 9.09E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 846.1 hours (35.26 days) Half-Life from Model Lake : 9341 hours (389.2 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.219 3.79 1000 Water 29.2 900 1000 Soil 70.5 1.8e+003 1000 Sediment 0.127 8.1e+003 0 Persistence Time: 827 hr
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