UNII:UVH2QII6CG C6H12O2 structure – Flashcards
Flashcard maker : Stephanie Landry
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C6H12O2 |
| Average mass | 116.158 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 112.6±8.0 °C at 760 mmHg |
| Flash Point | 16.1±0.0 °C |
| Molar Refractivity | 31.6±0.3 cm3 |
| Polarizability | 12.5±0.5 10-24cm3 |
| Surface Tension | 24.7±3.0 dyne/cm |
| Molar Volume | 131.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 112.6±8.0 °C at 760 mmHg |
| Vapour Pressure: | 21.6±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.1±3.0 kJ/mol |
| Flash Point: | 16.1±0.0 °C |
| Index of Refraction: | 1.396 |
| Molar Refractivity: | 31.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.59 |
| ACD/LogD (pH 5.5): | 1.67 |
| ACD/BCF (pH 5.5): | 10.91 |
| ACD/KOC (pH 5.5): | 192.55 |
| ACD/LogD (pH 7.4): | 1.67 |
| ACD/BCF (pH 7.4): | 10.91 |
| ACD/KOC (pH 7.4): | 192.55 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 12.5±0.5 10-24cm3 |
| Surface Tension: | 24.7±3.0 dyne/cm |
| Molar Volume: | 131.4±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) = 1.77 Log Kow (Exper. database match) = 1.72 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 111.74 (Adapted Stein & Brown method) Melting Pt (deg C): -68.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 22.3 (Mean VP of Antoine & Grain methods) MP (exp database): -98.9 deg C BP (exp database): 112 deg C VP (exp database): 1.70E+01 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3520 log Kow used: 1.72 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6200 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7255.6 mg/L Wat Sol (Exper. database match) = 6200.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-004 atm-m3/mole Group Method: 5.23E-004 atm-m3/mole Exper Database: 4.19E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.683E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (exp database) Log Kaw used: -1.766 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8664 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0827 (weeks ) Biowin4 (Primary Survey Model) : 3.9091 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7103 Biowin6 (MITI Non-Linear Model): 0.8815 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6294 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): 2.27E+003 Pa (17 mm Hg) Log Koa (Koawin est ): 3.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E-009 Octanol/air (Koa) model: 7.52E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.78E-008 Mackay model : 1.06E-007 Octanol/air (Koa) model: 6.01E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.3435 E-12 cm3/molecule-sec Half-Life = 2.002 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.020 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.68E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.31 Log Koc: 1.263 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.624 (BCF = 4.211) log Kow used: 1.72 (expkow database) Volatilization from Water: Henry LC: 0.000419 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.606 hours Half-Life from Model Lake : 118.8 hours (4.95 days) Removal In Wastewater Treatment: Total removal: 17.58 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.71 percent Total to Air: 15.79 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 13 46.7 1000 Water 39.5 360 1000 Soil 47.4 720 1000 Sediment 0.108 3.24e+003 0 Persistence Time: 207 hr
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