3-Bromotoluene C7H7Br structure – Flashcards
Flashcard maker : Sienna Rogers
Contents
| Molecular Formula | C7H7Br |
| Average mass | 171.035 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 182.1±9.0 °C at 760 mmHg |
| Flash Point | 60.0±0.0 °C |
| Molar Refractivity | 38.8±0.3 cm3 |
| Polarizability | 15.4±0.5 10-24cm3 |
| Surface Tension | 34.5±3.0 dyne/cm |
| Molar Volume | 121.9±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 182.1±9.0 °C at 760 mmHg |
| Vapour Pressure: | 1.1±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.1±3.0 kJ/mol |
| Flash Point: | 60.0±0.0 °C |
| Index of Refraction: | 1.549 |
| Molar Refractivity: | 38.8±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.45 |
| ACD/LogD (pH 5.5): | 3.26 |
| ACD/BCF (pH 5.5): | 175.28 |
| ACD/KOC (pH 5.5): | 1405.01 |
| ACD/LogD (pH 7.4): | 3.26 |
| ACD/BCF (pH 7.4): | 175.28 |
| ACD/KOC (pH 7.4): | 1405.01 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 15.4±0.5 10-24cm3 |
| Surface Tension: | 34.5±3.0 dyne/cm |
| Molar Volume: | 121.9±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) = 3.43 Log Kow (Exper. database match) = 3.41 Exper. Ref: Dunn,WJ et al. (1983) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 183.51 (Adapted Stein & Brown method) Melting Pt (deg C): -6.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.806 (Mean VP of Antoine & Grain methods) MP (exp database): -39.8 deg C BP (exp database): 183.7 deg C VP (exp database): 1.53E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 74.44 log Kow used: 3.41 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 51.3 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.43 mg/L Wat Sol (Exper. database match) = 51.30 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-003 atm-m3/mole Group Method: 2.39E-003 atm-m3/mole Exper Database: 6.71E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.437E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (exp database) Log Kaw used: -0.562 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6104 Biowin2 (Non-Linear Model) : 0.3727 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6103 (weeks-months) Biowin4 (Primary Survey Model) : 3.3789 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4444 Biowin6 (MITI Non-Linear Model): 0.4695 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0826 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): 204 Pa (1.53 mm Hg) Log Koa (Koawin est ): 3.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E-008 Octanol/air (Koa) model: 2.3E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.31E-007 Mackay model : 1.18E-006 Octanol/air (Koa) model: 1.84E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3404 E-12 cm3/molecule-sec Half-Life = 3.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.425 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.54E-007 (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 = 1.926 (BCF = 84.28) log Kow used: 3.41 (expkow database) Volatilization from Water: Henry LC: 0.00671 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.449 hours Half-Life from Model Lake : 125.5 hours (5.228 days) Removal In Wastewater Treatment: Total removal: 74.14 percent Total biodegradation: 0.07 percent Total sludge adsorption: 7.25 percent Total to Air: 66.82 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11.4 76.8 1000 Water 22.7 900 1000 Soil 64.5 1.8e+003 1000 Sediment 1.33 8.1e+003 0 Persistence Time: 354 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
