4-(Bromomethyl)benzophenone C14H11BrO structure – Flashcards
Flashcard maker : Ben Stevenson
| Molecular Formula | C14H11BrO |
| Average mass | 275.141 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 376.4±25.0 °C at 760 mmHg |
| Flash Point | 79.7±10.5 °C |
| Molar Refractivity | 68.7±0.3 cm3 |
| Polarizability | 27.2±0.5 10-24cm3 |
| Surface Tension | 47.0±3.0 dyne/cm |
| Molar Volume | 197.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 376.4±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 62.4±3.0 kJ/mol |
| Flash Point: | 79.7±10.5 °C |
| Index of Refraction: | 1.614 |
| Molar Refractivity: | 68.7±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.88 |
| ACD/LogD (pH 5.5): | 4.19 |
| ACD/BCF (pH 5.5): | 899.90 |
| ACD/KOC (pH 5.5): | 4531.19 |
| ACD/LogD (pH 7.4): | 4.19 |
| ACD/BCF (pH 7.4): | 899.90 |
| ACD/KOC (pH 7.4): | 4531.19 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 27.2±0.5 10-24cm3 |
| Surface Tension: | 47.0±3.0 dyne/cm |
| Molar Volume: | 197.0±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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.14 (Adapted Stein & Brown method) Melting Pt (deg C): 111.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-005 (Modified Grain method) Subcooled liquid VP: 0.000105 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): 6.083 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.133 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.749E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -4.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7053 Biowin2 (Non-Linear Model) : 0.0181 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6196 (weeks-months) Biowin4 (Primary Survey Model) : 3.4688 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1263 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1553 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): 0.014 Pa (0.000105 mm Hg) Log Koa (Koawin est ): 9.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000214 Octanol/air (Koa) model: 0.000267 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00768 Mackay model : 0.0169 Octanol/air (Koa) model: 0.0209 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8721 E-12 cm3/molecule-sec Half-Life = 2.762 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.148 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3372 Log Koc: 3.528 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 = 1.569 (BCF = 37.08) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 2.47E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3934 hours (163.9 days) Half-Life from Model Lake : 4.305E+004 hours (1794 days) Removal In Wastewater Treatment: Total removal: 31.93 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.761 66.3 1000 Water 14.1 900 1000 Soil 81.4 1.8e+003 1000 Sediment 3.66 8.1e+003 0 Persistence Time: 1.38e+003 hr
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