5-Bromo-1,3-benzodioxole C7H5BrO2 structure – Flashcards
Flashcard maker : Andrew Hubbs
Contents
| Molecular Formula | C7H5BrO2 |
| Average mass | 201.017 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 268.6±0.0 °C at 760 mmHg |
| Flash Point | 107.5±19.8 °C |
| Molar Refractivity | 40.1±0.3 cm3 |
| Polarizability | 15.9±0.5 10-24cm3 |
| Surface Tension | 51.7±3.0 dyne/cm |
| Molar Volume | 116.8±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: | 1.7±0.1 g/cm3 |
| Boiling Point: | 268.6±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.6±3.0 kJ/mol |
| Flash Point: | 107.5±19.8 °C |
| Index of Refraction: | 1.603 |
| Molar Refractivity: | 40.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.98 |
| ACD/LogD (pH 5.5): | 2.64 |
| ACD/BCF (pH 5.5): | 59.64 |
| ACD/KOC (pH 5.5): | 649.45 |
| ACD/LogD (pH 7.4): | 2.64 |
| ACD/BCF (pH 7.4): | 59.64 |
| ACD/KOC (pH 7.4): | 649.45 |
| Polar Surface Area: | 18 Å2 |
| Polarizability: | 15.9±0.5 10-24cm3 |
| Surface Tension: | 51.7±3.0 dyne/cm |
| Molar Volume: | 116.8±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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 245.21 (Adapted Stein & Brown method) Melting Pt (deg C): 47.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0343 (Modified Grain method) Subcooled liquid VP: 0.0545 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): 5343 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26180 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.698E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -2.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0890 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7666 (weeks ) Biowin4 (Primary Survey Model) : 3.5736 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2521 Biowin6 (MITI Non-Linear Model): 0.0235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3401 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): 7.27 Pa (0.0545 mm Hg) Log Koa (Koawin est ): 3.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.13E-007 Octanol/air (Koa) model: 4.89E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.49E-005 Mackay model : 3.3E-005 Octanol/air (Koa) model: 3.91E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.1920 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.745 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.488400 E-17 cm3/molecule-sec Half-Life = 0.255 Days (at 7E11 mol/cm3) Half-Life = 6.128 Hrs Fraction sorbed to airborne particulates (phi): 2.4E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.898 Log Koc: 0.462 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 = 0.119 (BCF = 1.314) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 0.000141 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.334 hours Half-Life from Model Lake : 198.9 hours (8.287 days) Removal In Wastewater Treatment: Total removal: 8.37 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.70 percent Total to Air: 6.58 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.471 1.2 1000 Water 48.7 360 1000 Soil 50.8 720 1000 Sediment 0.0987 3.24e+003 0 Persistence Time: 214 hr
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