4-Chloropropiophenone C9H9ClO structure – Flashcards
Flashcard maker : Michael Seabolt
Contents
| Molecular Formula | C9H9ClO |
| Average mass | 168.620 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 276.6±0.0 °C at 760 mmHg |
| Flash Point | 123.5±11.0 °C |
| Molar Refractivity | 45.8±0.3 cm3 |
| Polarizability | 18.2±0.5 10-24cm3 |
| Surface Tension | 36.8±3.0 dyne/cm |
| Molar Volume | 149.4±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 276.6±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.5±3.0 kJ/mol |
| Flash Point: | 123.5±11.0 °C |
| Index of Refraction: | 1.525 |
| Molar Refractivity: | 45.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.88 |
| ACD/LogD (pH 5.5): | 2.68 |
| ACD/BCF (pH 5.5): | 63.63 |
| ACD/KOC (pH 5.5): | 680.27 |
| ACD/LogD (pH 7.4): | 2.68 |
| ACD/BCF (pH 7.4): | 63.63 |
| ACD/KOC (pH 7.4): | 680.27 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 18.2±0.5 10-24cm3 |
| Surface Tension: | 36.8±3.0 dyne/cm |
| Molar Volume: | 149.4±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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.92 (Adapted Stein & Brown method) Melting Pt (deg C): 31.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0345 (Modified Grain method) MP (exp database): 37.3 deg C Subcooled liquid VP: 0.0446 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): 249 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 509.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.65E-006 atm-m3/mole Group Method: 1.31E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.074E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -3.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4917 Biowin2 (Non-Linear Model) : 0.1354 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5975 (weeks-months) Biowin4 (Primary Survey Model) : 3.4169 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4171 Biowin6 (MITI Non-Linear Model): 0.3103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3934 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): 5.95 Pa (0.0446 mm Hg) Log Koa (Koawin est ): 6.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.04E-007 Octanol/air (Koa) model: 4.02E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.82E-005 Mackay model : 4.04E-005 Octanol/air (Koa) model: 3.21E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4813 E-12 cm3/molecule-sec Half-Life = 4.311 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 51.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.93E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 144.6 Log Koc: 2.160 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 = 0.623 (BCF = 4.198) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 59.36 hours (2.473 days) Half-Life from Model Lake : 756.5 hours (31.52 days) Removal In Wastewater Treatment: Total removal: 5.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.23 percent Total to Air: 0.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.15 103 1000 Water 19.8 900 1000 Soil 77.7 1.8e+003 1000 Sediment 0.299 8.1e+003 0 Persistence Time: 991 hr
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