UNII:26A19CG6J9 C6H12O2 structure – Flashcards
Flashcard maker : Ruth Blanco
Contents
| Molecular Formula | C6H12O2 |
| Average mass | 116.158 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 195.4±8.0 °C at 760 mmHg |
| Flash Point | 91.1±0.0 °C |
| Molar Refractivity | 31.4±0.3 cm3 |
| Polarizability | 12.4±0.5 10-24cm3 |
| Surface Tension | 31.3±3.0 dyne/cm |
| Molar Volume | 122.6±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 195.4±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.6±6.0 kJ/mol |
| Flash Point: | 91.1±0.0 °C |
| Index of Refraction: | 1.425 |
| Molar Refractivity: | 31.4±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.66 |
| ACD/LogD (pH 5.5): | 0.99 |
| ACD/BCF (pH 5.5): | 2.17 |
| ACD/KOC (pH 5.5): | 36.76 |
| ACD/LogD (pH 7.4): | -0.80 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 12.4±0.5 10-24cm3 |
| Surface Tension: | 31.3±3.0 dyne/cm |
| Molar Volume: | 122.6±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) = 1.98 Log Kow (Exper. database match) = 1.80 Exper. Ref: Catz,P & Friend,DR (1989) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 195.80 (Adapted Stein & Brown method) Melting Pt (deg C): 15.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.429 (Mean VP of Antoine & Grain methods) BP (exp database): 196.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7468 log Kow used: 1.80 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.5e+004 mg/L (20 deg C) Exper. Ref: RIEMENSCHNEIDER,W (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17781 mg/L Wat Sol (Exper. database match) = 15000.00 Exper. Ref: RIEMENSCHNEIDER,W (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-006 atm-m3/mole Group Method: 1.81E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.780E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (exp database) Log Kaw used: -4.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.958 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7649 Biowin2 (Non-Linear Model) : 0.8810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3071 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0657 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5967 Biowin6 (MITI Non-Linear Model): 0.7512 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7498 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): 52.3 Pa (0.392 mm Hg) Log Koa (Koawin est ): 5.958 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.74E-008 Octanol/air (Koa) model: 2.23E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.07E-006 Mackay model : 4.59E-006 Octanol/air (Koa) model: 1.78E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.2061 E-12 cm3/molecule-sec Half-Life = 2.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.654 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.33E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.752 Log Koc: 0.829 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: 1.80 (expkow database) Volatilization from Water: Henry LC: 1.81E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 349.7 hours (14.57 days) Half-Life from Model Lake : 3906 hours (162.7 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.76 49.3 1000 Water 32.1 208 1000 Soil 63.1 416 1000 Sediment 0.0859 1.87e+003 0 Persistence Time: 279 hr
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