m-Chloroacetophenone C8H7ClO structure – Flashcards
Flashcard maker : Lesly Ford
Contents
| Molecular Formula | C8H7ClO |
| Average mass | 154.594 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 228.0±0.0 °C at 760 mmHg |
| Flash Point | 106.3±13.7 °C |
| Molar Refractivity | 41.2±0.3 cm3 |
| Polarizability | 16.3±0.5 10-24cm3 |
| Surface Tension | 37.2±3.0 dyne/cm |
| Molar Volume | 132.9±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 228.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.5±3.0 kJ/mol |
| Flash Point: | 106.3±13.7 °C |
| Index of Refraction: | 1.532 |
| Molar Refractivity: | 41.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.51 |
| ACD/LogD (pH 5.5): | 2.34 |
| ACD/BCF (pH 5.5): | 35.09 |
| ACD/KOC (pH 5.5): | 444.32 |
| ACD/LogD (pH 7.4): | 2.34 |
| ACD/BCF (pH 7.4): | 35.09 |
| ACD/KOC (pH 7.4): | 444.32 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 16.3±0.5 10-24cm3 |
| Surface Tension: | 37.2±3.0 dyne/cm |
| Molar Volume: | 132.9±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) = 2.32 Log Kow (Exper. database match) = 2.51 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 221.46 (Adapted Stein & Brown method) Melting Pt (deg C): 20.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0375 (Mean VP of Antoine & Grain methods) BP (exp database): 244 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 520.2 log Kow used: 2.51 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1608.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-006 atm-m3/mole Group Method: 9.30E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.466E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (exp database) Log Kaw used: -3.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4984 Biowin2 (Non-Linear Model) : 0.1604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6285 (weeks-months) Biowin4 (Primary Survey Model) : 3.4371 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4094 Biowin6 (MITI Non-Linear Model): 0.3051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4194 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): 4.83 Pa (0.0362 mm Hg) Log Koa (Koawin est ): 6.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.22E-007 Octanol/air (Koa) model: 2.67E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.24E-005 Mackay model : 4.97E-005 Octanol/air (Koa) model: 2.14E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6801 E-12 cm3/molecule-sec Half-Life = 15.726 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.61E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 74.82 Log Koc: 1.874 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 = 0.393 (BCF = 2.47) log Kow used: 2.51 (expkow database) Volatilization from Water: Henry LC: 9.3E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 79.55 hours (3.314 days) Half-Life from Model Lake : 972 hours (40.5 days) Removal In Wastewater Treatment: Total removal: 3.63 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.01 percent Total to Air: 0.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.08 378 1000 Water 22.5 900 1000 Soil 74.3 1.8e+003 1000 Sediment 0.187 8.1e+003 0 Persistence Time: 954 hr
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