diethylbut-2-indioat C8H10O4 structure – Flashcards
Flashcard maker : Kevin Stewart
Contents
| Molecular Formula | C8H10O4 |
| Average mass | 170.163 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 233.9±0.0 °C at 760 mmHg |
| Flash Point | 94.4±0.0 °C |
| Molar Refractivity | 40.7±0.3 cm3 |
| Polarizability | 16.1±0.5 10-24cm3 |
| Surface Tension | 39.4±3.0 dyne/cm |
| Molar Volume | 150.9±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: | 233.9±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.1±3.0 kJ/mol |
| Flash Point: | 94.4±0.0 °C |
| Index of Refraction: | 1.452 |
| Molar Refractivity: | 40.7±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.57 |
| ACD/LogD (pH 5.5): | 1.61 |
| ACD/BCF (pH 5.5): | 9.80 |
| ACD/KOC (pH 5.5): | 178.23 |
| ACD/LogD (pH 7.4): | 1.61 |
| ACD/BCF (pH 7.4): | 9.80 |
| ACD/KOC (pH 7.4): | 178.23 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 16.1±0.5 10-24cm3 |
| Surface Tension: | 39.4±3.0 dyne/cm |
| Molar Volume: | 150.9±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) = 0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 201.57 (Adapted Stein & Brown method) Melting Pt (deg C): -14.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.334 (Mean VP of Antoine & Grain methods) MP (exp database): 1.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.639e+004 log Kow used: 0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22343 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.563E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.67 (KowWin est) Log Kaw used: -5.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0149 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1035 (weeks ) Biowin4 (Primary Survey Model) : 4.0601 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9930 Biowin6 (MITI Non-Linear Model): 0.9678 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0726 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): 40.8 Pa (0.306 mm Hg) Log Koa (Koawin est ): 5.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.35E-008 Octanol/air (Koa) model: 1.62E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.66E-006 Mackay model : 5.88E-006 Octanol/air (Koa) model: 1.3E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.6309 E-12 cm3/molecule-sec Half-Life = 1.613 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.357 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): 4.27E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.9 Log Koc: 1.038 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.524E-001 L/mol-sec Kb Half-Life at pH 8: 8.423 days Kb Half-Life at pH 7: 84.227 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.67 (estimated) Volatilization from Water: Henry LC: 1.73E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4416 hours (184 days) Half-Life from Model Lake : 4.829E+004 hours (2012 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.9 38.5 1000 Water 41.3 360 1000 Soil 56.8 720 1000 Sediment 0.0788 3.24e+003 0 Persistence Time: 438 hr
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