1,3-Cyclohexanedione C6H8O2 structure – Flashcards
Flashcard maker : Jacob Patel
Contents
| Molecular Formula | C6H8O2 |
| Average mass | 112.127 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 235.1±23.0 °C at 760 mmHg |
| Flash Point | 85.7±19.6 °C |
| Molar Refractivity | 27.9±0.3 cm3 |
| Polarizability | 11.1±0.5 10-24cm3 |
| Surface Tension | 40.6±3.0 dyne/cm |
| Molar Volume | 99.4±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: | 235.1±23.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.2±3.0 kJ/mol |
| Flash Point: | 85.7±19.6 °C |
| Index of Refraction: | 1.474 |
| Molar Refractivity: | 27.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.89 |
| ACD/LogD (pH 5.5): | -0.03 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 14.46 |
| ACD/LogD (pH 7.4): | -1.59 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 34 Å2 |
| Polarizability: | 11.1±0.5 10-24cm3 |
| Surface Tension: | 40.6±3.0 dyne/cm |
| Molar Volume: | 99.4±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) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 213.04 (Adapted Stein & Brown method) Melting Pt (deg C): 21.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0419 (Modified Grain method) MP (exp database): 105.5 deg C Subcooled liquid VP: 0.257 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): 4.585e+004 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.348E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -6.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7078 Biowin2 (Non-Linear Model) : 0.6249 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9064 (weeks ) Biowin4 (Primary Survey Model) : 3.6415 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6929 Biowin6 (MITI Non-Linear Model): 0.8701 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4278 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): 34.3 Pa (0.257 mm Hg) Log Koa (Koawin est ): 6.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.75E-008 Octanol/air (Koa) model: 8.28E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.16E-006 Mackay model : 7E-006 Octanol/air (Koa) model: 6.62E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.8912 E-12 cm3/molecule-sec Half-Life = 1.816 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.787 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.08E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.387 Log Koc: 0.142 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 = 0.500 (BCF = 3.162) log Kow used: 0.43 (estimated) Volatilization from Water: Henry LC: 1.95E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.179E+004 hours (1325 days) Half-Life from Model Lake : 3.469E+005 hours (1.446E+004 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.409 43.6 1000 Water 38.5 360 1000 Soil 61 720 1000 Sediment 0.0723 3.24e+003 0 Persistence Time: 549 hr
