hexopyranoside C6H11O6 structure – Flashcards
Flashcard maker : Lucas Davies
| Molecular Formula | C6H11O6 |
| Average mass | 179.148 Da |
| Density | |
| Boiling Point | 410.8±45.0 °C at 760 mmHg |
| Flash Point | 202.2±28.7 °C |
| Molar Refractivity | |
| Polarizability | |
| Surface Tension | |
| Molar Volume |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | |
| Boiling Point: | 410.8±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 76.6±6.0 kJ/mol |
| Flash Point: | 202.2±28.7 °C |
| Index of Refraction: | |
| Molar Refractivity: | |
| #H bond acceptors: | 6 |
| #H bond donors: | 5 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | -1.88 |
| ACD/LogD (pH 5.5): | -2.79 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -2.79 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 113 Å2 |
| Polarizability: | |
| Surface Tension: | |
| Molar Volume: |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.89 Log Kow (Exper. database match) = -3.24 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.68 (Adapted Stein & Brown method) Melting Pt (deg C): 132.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method) MP (exp database): < 25 deg C VP (exp database): 8.02E-14 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -3.24 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.2e+006 mg/L (30 deg C) Exper. Ref: MULLIN,JW (1972) Water Sol (Exper. database match) = 5e+005 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 1200000.00 Exper. Ref: MULLIN,JW (1972) Wat Sol (Exper. database match) = 500000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.72E-015 atm-m3/mole Group Method: 1.62E-026 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.153E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.24 (exp database) Log Kaw used: -12.401 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1081 Biowin2 (Non-Linear Model) : 0.9315 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5922 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2253 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0950 Biowin6 (MITI Non-Linear Model): 0.8829 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4659 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): 1.07E-011 Pa (8.02E-014 mm Hg) Log Koa (Koawin est ): 9.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81E+005 Octanol/air (Koa) model: 0.000356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0277 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.3877 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.230 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (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: -3.24 (expkow database) Volatilization from Water: Henry LC: 9.72E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.085E+010 hours (3.369E+009 days) Half-Life from Model Lake : 8.82E+011 hours (3.675E+010 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 5.42e-007 2.46 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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