Ethyl 2-Chloroacetoacetate C6H9ClO3 structure – Flashcards
Flashcard maker : Paula Corcoran
Contents
| Molecular Formula | C6H9ClO3 |
| Average mass | 164.587 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 235.5±0.0 °C at 760 mmHg |
| Flash Point | 96.7±0.0 °C |
| Molar Refractivity | 36.5±0.3 cm3 |
| Polarizability | 14.5±0.5 10-24cm3 |
| Surface Tension | 34.9±3.0 dyne/cm |
| Molar Volume | 139.6±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 235.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.2±3.0 kJ/mol |
| Flash Point: | 96.7±0.0 °C |
| Index of Refraction: | 1.436 |
| Molar Refractivity: | 36.5±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.54 |
| ACD/LogD (pH 5.5): | 0.91 |
| ACD/BCF (pH 5.5): | 2.88 |
| ACD/KOC (pH 5.5): | 74.31 |
| ACD/LogD (pH 7.4): | 0.90 |
| ACD/BCF (pH 7.4): | 2.87 |
| ACD/KOC (pH 7.4): | 73.81 |
| Polar Surface Area: | 43 Å2 |
| Polarizability: | 14.5±0.5 10-24cm3 |
| Surface Tension: | 34.9±3.0 dyne/cm |
| Molar Volume: | 139.6±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) = 0.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 222.79 (Adapted Stein & Brown method) Melting Pt (deg C): 11.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.114 (Mean VP of Antoine & Grain methods) MP (exp database): -8 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.901e+004 log Kow used: 0.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75598 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.52E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.184E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.05 (KowWin est) Log Kaw used: -5.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7388 Biowin2 (Non-Linear Model) : 0.9202 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7800 (weeks ) Biowin4 (Primary Survey Model) : 3.7164 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8337 Biowin6 (MITI Non-Linear Model): 0.8485 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5998 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): 14.1 Pa (0.106 mm Hg) Log Koa (Koawin est ): 5.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E-007 Octanol/air (Koa) model: 1.22E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.67E-006 Mackay model : 1.7E-005 Octanol/air (Koa) model: 9.77E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1450 E-12 cm3/molecule-sec Half-Life = 4.986 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 59.837 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.23E-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 : 5.388E-001 L/mol-sec Kb Half-Life at pH 8: 14.890 days Kb Half-Life at pH 7: 148.896 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.05 (estimated) Volatilization from Water: Henry LC: 5.52E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.361E+004 hours (567 days) Half-Life from Model Lake : 1.486E+005 hours (6190 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.09 120 1000 Water 39.8 360 1000 Soil 59.1 720 1000 Sediment 0.0735 3.24e+003 0 Persistence Time: 525 hr
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