ethyl bromomalonate C7H11BrO4 structure – Flashcards
Flashcard maker : Patricia Smith
Contents
| Molecular Formula | C7H11BrO4 |
| Average mass | 239.064 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 234.0±0.0 °C at 760 mmHg |
| Flash Point | 89.6±21.8 °C |
| Molar Refractivity | 45.7±0.3 cm3 |
| Polarizability | 18.1±0.5 10-24cm3 |
| Surface Tension | 38.4±3.0 dyne/cm |
| Molar Volume | 164.6±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: | 1.5±0.1 g/cm3 |
| Boiling Point: | 234.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.1±3.0 kJ/mol |
| Flash Point: | 89.6±21.8 °C |
| Index of Refraction: | 1.468 |
| Molar Refractivity: | 45.7±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.98 |
| ACD/LogD (pH 5.5): | 1.44 |
| ACD/BCF (pH 5.5): | 7.31 |
| ACD/KOC (pH 5.5): | 144.54 |
| ACD/LogD (pH 7.4): | 1.43 |
| ACD/BCF (pH 7.4): | 7.22 |
| ACD/KOC (pH 7.4): | 142.73 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 18.1±0.5 10-24cm3 |
| Surface Tension: | 38.4±3.0 dyne/cm |
| Molar Volume: | 164.6±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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.34 (Adapted Stein & Brown method) Melting Pt (deg C): -45.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.136 (Mean VP of Antoine & Grain methods) MP (exp database): -54 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2744 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9232.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.48E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.559E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -5.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9359 Biowin2 (Non-Linear Model) : 0.9654 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9802 (weeks ) Biowin4 (Primary Survey Model) : 3.9961 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8341 Biowin6 (MITI Non-Linear Model): 0.6810 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2659 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 16.8 Pa (0.126 mm Hg) Log Koa (Koawin est ): 6.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E-007 Octanol/air (Koa) model: 1.05E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.45E-006 Mackay model : 1.43E-005 Octanol/air (Koa) model: 8.38E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.2548 E-12 cm3/molecule-sec Half-Life = 4.744 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 56.925 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.04E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.496E+000 L/mol-sec Kb Half-Life at pH 8: 1.460 days Kb Half-Life at pH 7: 14.597 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.198 (BCF = 1.577) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 8.48E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.068E+004 hours (444.9 days) Half-Life from Model Lake : 1.166E+005 hours (4859 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.42 114 1000 Water 35 360 1000 Soil 63.5 720 1000 Sediment 0.0731 3.24e+003 0 Persistence Time: 536 hr
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