1-Bromo-3,5-diethylbenzene C10H13Br structure – Flashcards
Flashcard maker : Oscar Hall
Contents
| Molecular Formula | C10H13Br |
| Average mass | 213.114 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 247.0±9.0 °C at 760 mmHg |
| Flash Point | 102.8±13.1 °C |
| Molar Refractivity | 53.0±0.3 cm3 |
| Polarizability | 21.0±0.5 10-24cm3 |
| Surface Tension | 33.2±3.0 dyne/cm |
| Molar Volume | 171.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 247.0±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.5±3.0 kJ/mol |
| Flash Point: | 102.8±13.1 °C |
| Index of Refraction: | 1.532 |
| Molar Refractivity: | 53.0±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.97 |
| ACD/LogD (pH 5.5): | 4.33 |
| ACD/BCF (pH 5.5): | 1150.22 |
| ACD/KOC (pH 5.5): | 5401.38 |
| ACD/LogD (pH 7.4): | 4.33 |
| ACD/BCF (pH 7.4): | 1150.22 |
| ACD/KOC (pH 7.4): | 5401.38 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 21.0±0.5 10-24cm3 |
| Surface Tension: | 33.2±3.0 dyne/cm |
| Molar Volume: | 171.3±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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 241.37 (Adapted Stein & Brown method) Melting Pt (deg C): 33.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0344 (Modified Grain method) Subcooled liquid VP: 0.0414 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): 2.175 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6523 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-003 atm-m3/mole Group Method: 6.14E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.435E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -0.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6451 Biowin2 (Non-Linear Model) : 0.3679 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4425 (weeks-months) Biowin4 (Primary Survey Model) : 3.2497 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1590 Biowin6 (MITI Non-Linear Model): 0.1219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1471 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): 5.52 Pa (0.0414 mm Hg) Log Koa (Koawin est ): 5.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.43E-007 Octanol/air (Koa) model: 1.19E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.96E-005 Mackay model : 4.35E-005 Octanol/air (Koa) model: 9.51E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7814 E-12 cm3/molecule-sec Half-Life = 1.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.122 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.16E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2624 Log Koc: 3.419 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 = 3.119 (BCF = 1315) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 0.00614 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.629 hours Half-Life from Model Lake : 140.2 hours (5.841 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.43 percent Total sludge adsorption: 62.67 percent Total to Air: 23.94 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.38 26.3 1000 Water 7.37 900 1000 Soil 75.8 1.8e+003 1000 Sediment 15.4 8.1e+003 0 Persistence Time: 1.06e+003 hr
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