5-(1,2-Dihydroxyethyl)-3,4-dihydroxy-2(5H)-furanone C6H8O6 structure – Flashcards
Flashcard maker : Killian Parsons
Contents
| Molecular Formula | C6H8O6 |
| Average mass | 176.124 Da |
| Density | 2.0±0.1 g/cm3 |
| Boiling Point | 552.7±50.0 °C at 760 mmHg |
| Flash Point | 238.2±23.6 °C |
| Molar Refractivity | 35.3±0.3 cm3 |
| Polarizability | 14.0±0.5 10-24cm3 |
| Surface Tension | 140.6±3.0 dyne/cm |
| Molar Volume | 90.1±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: | 2.0±0.1 g/cm3 |
| Boiling Point: | 552.7±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±3.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 95.8±6.0 kJ/mol |
| Flash Point: | 238.2±23.6 °C |
| Index of Refraction: | 1.711 |
| Molar Refractivity: | 35.3±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -2.41 |
| ACD/LogD (pH 5.5): | -3.33 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -4.99 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 107 Å2 |
| Polarizability: | 14.0±0.5 10-24cm3 |
| Surface Tension: | 140.6±3.0 dyne/cm |
| Molar Volume: | 90.1±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) = -1.88 Log Kow (Exper. database match) = -1.85 Exper. Ref: Avdeef,A (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.64 (Adapted Stein & Brown method) Melting Pt (deg C): 155.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-010 (Modified Grain method) MP (exp database): 168.5 deg C Subcooled liquid VP: 5.4E-009 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): 1e+006 log Kow used: -1.85 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4e+005 mg/L (40 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol (Exper. database match) = 4e+005 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 400000.00 Exper. Ref: MERCK INDEX (1996) Wat Sol (Exper. database match) = 400000.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.148E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.85 (exp database) Log Kaw used: -5.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4728 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5900 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3404 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1876 Biowin6 (MITI Non-Linear Model): 0.9838 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4386 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): 7.2E-007 Pa (5.4E-009 mm Hg) Log Koa (Koawin est ): 3.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17 Octanol/air (Koa) model: 2.08E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1.67E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.7969 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.300 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (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]: 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: -1.85 (expkow database) Volatilization from Water: Henry LC: 4.07E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.909E+004 hours (795.5 days) Half-Life from Model Lake : 2.084E+005 hours (8683 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.618 3.87 1000 Water 41.8 208 1000 Soil 57.5 416 1000 Sediment 0.0723 1.87e+003 0 Persistence Time: 254 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
