Methane, diisopropoxy- C7H16O2 structure – Flashcards
Flashcard maker : Brooke Sharp
| Molecular Formula | C7H16O2 |
| Average mass | 132.201 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 127.1±8.0 °C at 760 mmHg |
| Flash Point | 16.0±18.0 °C |
| Molar Refractivity | 37.9±0.3 cm3 |
| Polarizability | 15.0±0.5 10-24cm3 |
| Surface Tension | 22.9±3.0 dyne/cm |
| Molar Volume | 157.6±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 127.1±8.0 °C at 760 mmHg |
| Vapour Pressure: | 13.7±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.0±3.0 kJ/mol |
| Flash Point: | 16.0±18.0 °C |
| Index of Refraction: | 1.396 |
| Molar Refractivity: | 37.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.49 |
| ACD/LogD (pH 5.5): | 1.33 |
| ACD/BCF (pH 5.5): | 6.04 |
| ACD/KOC (pH 5.5): | 126.09 |
| ACD/LogD (pH 7.4): | 1.33 |
| ACD/BCF (pH 7.4): | 6.04 |
| ACD/KOC (pH 7.4): | 126.09 |
| Polar Surface Area: | 18 Å2 |
| Polarizability: | 15.0±0.5 10-24cm3 |
| Surface Tension: | 22.9±3.0 dyne/cm |
| Molar Volume: | 157.6±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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 116.89 (Adapted Stein & Brown method) Melting Pt (deg C): -67.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 21.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3708 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19721 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-004 atm-m3/mole Group Method: 2.03E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.004E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -2.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0101 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8897 (weeks ) Biowin4 (Primary Survey Model) : 3.6375 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2715 Biowin6 (MITI Non-Linear Model): 0.2319 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3024 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): 2.68E+003 Pa (20.1 mm Hg) Log Koa (Koawin est ): 3.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E-009 Octanol/air (Koa) model: 1.6E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.04E-008 Mackay model : 8.96E-008 Octanol/air (Koa) model: 1.28E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7556 E-12 cm3/molecule-sec Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.624 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.5E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.944 Log Koc: 0.289 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 = 0.549 (BCF = 3.543) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 0.000157 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.461 hours Half-Life from Model Lake : 156 hours (6.499 days) Removal In Wastewater Treatment: Total removal: 9.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 7.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.19 7.4 1000 Water 39.5 360 1000 Soil 58.2 720 1000 Sediment 0.101 3.24e+003 0 Persistence Time: 251 hr
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