Dimethylbut-2-indioat C6H6O4 structure – Flashcards
Flashcard maker : Gabriela Compton
Contents
| Molecular Formula | C6H6O4 |
| Average mass | 142.109 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 204.3±0.0 °C at 760 mmHg |
| Flash Point | 86.1±0.0 °C |
| Molar Refractivity | 31.4±0.3 cm3 |
| Polarizability | 12.4±0.5 10-24cm3 |
| Surface Tension | 41.2±3.0 dyne/cm |
| Molar Volume | 117.8±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: | 204.3±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.1±3.0 kJ/mol |
| Flash Point: | 86.1±0.0 °C |
| Index of Refraction: | 1.446 |
| Molar Refractivity: | 31.4±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.50 |
| ACD/LogD (pH 5.5): | 0.95 |
| ACD/BCF (pH 5.5): | 3.09 |
| ACD/KOC (pH 5.5): | 77.99 |
| ACD/LogD (pH 7.4): | 0.95 |
| ACD/BCF (pH 7.4): | 3.09 |
| ACD/KOC (pH 7.4): | 77.99 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 12.4±0.5 10-24cm3 |
| Surface Tension: | 41.2±3.0 dyne/cm |
| Molar Volume: | 117.8±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) = -0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 160.08 (Adapted Stein & Brown method) Melting Pt (deg C): -37.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5 (Mean VP of Antoine & Grain methods) BP (exp database): 95-98 @ 19 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.511e+005 log Kow used: -0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2128e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.83E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.094E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.31 (KowWin est) Log Kaw used: -5.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0282 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1655 (weeks ) Biowin4 (Primary Survey Model) : 4.1006 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9776 Biowin6 (MITI Non-Linear Model): 0.9662 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0206 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): 304 Pa (2.28 mm Hg) Log Koa (Koawin est ): 5.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87E-009 Octanol/air (Koa) model: 2.99E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.56E-007 Mackay model : 7.89E-007 Octanol/air (Koa) model: 2.39E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7427 E-12 cm3/molecule-sec Half-Life = 2.858 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 34.294 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 5.73E-007 (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 : 1.008E+000 L/mol-sec Kb Half-Life at pH 8: 7.955 days Kb Half-Life at pH 7: 79.552 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.31 (estimated) Volatilization from Water: Henry LC: 9.83E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7101 hours (295.9 days) Half-Life from Model Lake : 7.757E+004 hours (3232 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.61 68.1 1000 Water 41.3 360 1000 Soil 57 720 1000 Sediment 0.0759 3.24e+003 0 Persistence Time: 480 hr
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