UNII:5F602CF6QF C10H18O structure – Flashcards
Flashcard maker : Margaret Bruce
| Molecular Formula | C10H18O |
| Average mass | 154.249 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 225.4±9.0 °C at 760 mmHg |
| Flash Point | 103.3±0.0 °C |
| Molar Refractivity | 47.4±0.3 cm3 |
| Polarizability | 18.8±0.5 10-24cm3 |
| Surface Tension | 31.9±3.0 dyne/cm |
| Molar Volume | 167.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 225.4±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.7±6.0 kJ/mol |
| Flash Point: | 103.3±0.0 °C |
| Index of Refraction: | 1.478 |
| Molar Refractivity: | 47.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.89 |
| ACD/LogD (pH 5.5): | 3.02 |
| ACD/BCF (pH 5.5): | 115.16 |
| ACD/KOC (pH 5.5): | 1040.13 |
| ACD/LogD (pH 7.4): | 3.02 |
| ACD/BCF (pH 7.4): | 115.16 |
| ACD/KOC (pH 7.4): | 1040.13 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 18.8±0.5 10-24cm3 |
| Surface Tension: | 31.9±3.0 dyne/cm |
| Molar Volume: | 167.3±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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 236.58 (Adapted Stein & Brown method) Melting Pt (deg C): 10.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00767 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 311.7 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1203.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-005 atm-m3/mole Group Method: 3.54E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.994E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -3.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8328 Biowin2 (Non-Linear Model) : 0.8739 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0183 (weeks ) Biowin4 (Primary Survey Model) : 3.7546 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4918 Biowin6 (MITI Non-Linear Model): 0.5135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2757 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.965 Pa (0.00724 mm Hg) Log Koa (Koawin est ): 6.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.11E-006 Octanol/air (Koa) model: 8.91E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000112 Mackay model : 0.000249 Octanol/air (Koa) model: 7.13E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.6199 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.263 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00018 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 77.35 Log Koc: 1.888 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 = 1.894 (BCF = 78.42) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 3.54E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 206.7 hours (8.612 days) Half-Life from Model Lake : 2359 hours (98.28 days) Removal In Wastewater Treatment: Total removal: 10.57 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.22 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0538 0.51 1000 Water 24.7 360 1000 Soil 74.4 720 1000 Sediment 0.844 3.24e+003 0 Persistence Time: 459 hr
Click to predict properties on the Chemicalize site
