4-Bromoacetanilide C8H8BrNO structure – Flashcards
Flashcard maker : Christine Brunetti
Contents
| Molecular Formula | C8H8BrNO |
| Average mass | 214.059 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 353.4±25.0 °C at 760 mmHg |
| Flash Point | 167.6±23.2 °C |
| Molar Refractivity | 48.2±0.3 cm3 |
| Polarizability | 19.1±0.5 10-24cm3 |
| Surface Tension | 46.1±3.0 dyne/cm |
| Molar Volume | 138.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 353.4±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.8±3.0 kJ/mol |
| Flash Point: | 167.6±23.2 °C |
| Index of Refraction: | 1.612 |
| Molar Refractivity: | 48.2±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.29 |
| ACD/LogD (pH 5.5): | 2.22 |
| ACD/BCF (pH 5.5): | 28.93 |
| ACD/KOC (pH 5.5): | 386.96 |
| ACD/LogD (pH 7.4): | 2.22 |
| ACD/BCF (pH 7.4): | 28.93 |
| ACD/KOC (pH 7.4): | 386.96 |
| Polar Surface Area: | 29 Å2 |
| Polarizability: | 19.1±0.5 10-24cm3 |
| Surface Tension: | 46.1±3.0 dyne/cm |
| Molar Volume: | 138.7±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) = 1.99 Log Kow (Exper. database match) = 2.29 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.35 (Adapted Stein & Brown method) Melting Pt (deg C): 116.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.29E-006 (Modified Grain method) MP (exp database): 168 deg C Subcooled liquid VP: 0.000277 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): 409.7 log Kow used: 2.29 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.387E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (exp database) Log Kaw used: -6.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7454 Biowin2 (Non-Linear Model) : 0.7276 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5359 (weeks-months) Biowin4 (Primary Survey Model) : 3.5908 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4020 Biowin6 (MITI Non-Linear Model): 0.3173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1931 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): 0.0369 Pa (0.000277 mm Hg) Log Koa (Koawin est ): 9.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.12E-005 Octanol/air (Koa) model: 0.000476 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00293 Mackay model : 0.00646 Octanol/air (Koa) model: 0.0367 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.6608 E-12 cm3/molecule-sec Half-Life = 2.922 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 35.061 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00469 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.72 Log Koc: 1.790 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 = 1.063 (BCF = 11.57) log Kow used: 2.29 (expkow database) Volatilization from Water: Henry LC: 2.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.482E+005 hours (1.451E+004 days) Half-Life from Model Lake : 3.799E+006 hours (1.583E+005 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 0.0215 70.1 1000 Water 18.5 900 1000 Soil 81.3 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.55e+003 hr
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