UNII:U8933MB30H C6H14O structure – Flashcards
Flashcard maker : Elizabeth Hill
Contents
| Molecular Formula | C6H14O |
| Average mass | 102.175 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 148.0±0.0 °C at 760 mmHg |
| Flash Point | 50.6±0.0 °C |
| Molar Refractivity | 31.3±0.3 cm3 |
| Polarizability | 12.4±0.5 10-24cm3 |
| Surface Tension | 26.6±3.0 dyne/cm |
| Molar Volume | 125.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 148.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1.7±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.8±6.0 kJ/mol |
| Flash Point: | 50.6±0.0 °C |
| Index of Refraction: | 1.414 |
| Molar Refractivity: | 31.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.75 |
| ACD/LogD (pH 5.5): | 1.65 |
| ACD/BCF (pH 5.5): | 10.63 |
| ACD/KOC (pH 5.5): | 188.93 |
| ACD/LogD (pH 7.4): | 1.65 |
| ACD/BCF (pH 7.4): | 10.63 |
| ACD/KOC (pH 7.4): | 188.93 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 12.4±0.5 10-24cm3 |
| Surface Tension: | 26.6±3.0 dyne/cm |
| Molar Volume: | 125.5±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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 145.86 (Adapted Stein & Brown method) Melting Pt (deg C): -49.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43 (Mean VP of Antoine & Grain methods) BP (exp database): 149 deg C VP (exp database): 1.92E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.195e+004 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 6000 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11959 mg/L Wat Sol (Exper. database match) = 6000.00 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 : 1.76E-005 atm-m3/mole Group Method: 2.34E-005 atm-m3/mole Exper Database: 4.30E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.609E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -2.755 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8576 Biowin2 (Non-Linear Model) : 0.9356 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1333 (weeks ) Biowin4 (Primary Survey Model) : 3.8298 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6677 Biowin6 (MITI Non-Linear Model): 0.8591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7218 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): 256 Pa (1.92 mm Hg) Log Koa (Koawin est ): 4.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E-008 Octanol/air (Koa) model: 7.85E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.23E-007 Mackay model : 9.37E-007 Octanol/air (Koa) model: 6.28E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.9923 E-12 cm3/molecule-sec Half-Life = 1.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.845 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.8E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.298 Log Koc: 0.863 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 = 0.647 (BCF = 4.439) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 4.3E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 14.79 hours Half-Life from Model Lake : 246.2 hours (10.26 days) Removal In Wastewater Treatment: Total removal: 4.30 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 percent Total to Air: 2.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.29 25.7 1000 Water 34.5 360 1000 Soil 62.1 720 1000 Sediment 0.0964 3.24e+003 0 Persistence Time: 354 hr
