UNII:255L4HTY2B C7H12O structure – Flashcards
Flashcard maker : Deacon Kirby
Contents
| Molecular Formula | C7H12O |
| Average mass | 112.170 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 169.0±0.0 °C at 760 mmHg |
| Flash Point | 51.7±0.0 °C |
| Molar Refractivity | 32.5±0.3 cm3 |
| Polarizability | 12.9±0.5 10-24cm3 |
| Surface Tension | 28.4±3.0 dyne/cm |
| Molar Volume | 122.9±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: | 169.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1.6±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.5±3.0 kJ/mol |
| Flash Point: | 51.7±0.0 °C |
| Index of Refraction: | 1.442 |
| Molar Refractivity: | 32.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.25 |
| ACD/LogD (pH 5.5): | 1.23 |
| ACD/BCF (pH 5.5): | 5.09 |
| ACD/KOC (pH 5.5): | 111.47 |
| ACD/LogD (pH 7.4): | 1.23 |
| ACD/BCF (pH 7.4): | 5.09 |
| ACD/KOC (pH 7.4): | 111.47 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 12.9±0.5 10-24cm3 |
| Surface Tension: | 28.4±3.0 dyne/cm |
| Molar Volume: | 122.9±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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 170.27 (Adapted Stein & Brown method) Melting Pt (deg C): -21.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14 (Mean VP of Antoine & Grain methods) BP (exp database): 169.5 deg C VP (exp database): 1.50E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5142 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1500 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 2.15e+004 mg/L (20 deg C) Exper. Ref: STEPHEN,H & STEPHEN,T (1963) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15228 mg/L Wat Sol (Exper. database match) = 1500.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 21500.00 Exper. Ref: STEPHEN,H & STEPHEN,T (1963) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-005 atm-m3/mole Group Method: 2.18E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.142E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -2.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7010 Biowin2 (Non-Linear Model) : 0.7237 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9288 (weeks ) Biowin4 (Primary Survey Model) : 3.6637 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5879 Biowin6 (MITI Non-Linear Model): 0.7225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0760 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): 200 Pa (1.5 mm Hg) Log Koa (Koawin est ): 4.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5E-008 Octanol/air (Koa) model: 3.07E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.42E-007 Mackay model : 1.2E-006 Octanol/air (Koa) model: 2.46E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.0901 E-12 cm3/molecule-sec Half-Life = 0.626 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.510 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.71E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.54 Log Koc: 1.390 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 = 0.488 (BCF = 3.08) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 2.18E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 29.53 hours (1.23 days) Half-Life from Model Lake : 410.9 hours (17.12 days) Removal In Wastewater Treatment: Total removal: 3.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 percent Total to Air: 1.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.02 15 1000 Water 37.8 360 1000 Soil 60.1 720 1000 Sediment 0.0918 3.24e+003 0 Persistence Time: 355 hr
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