2,3-Dimethyl-3-pentanol C7H16O structure – Flashcards
Flashcard maker : Collin Foley
| Molecular Formula | C7H16O |
| Average mass | 116.201 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 138.3±8.0 °C at 760 mmHg |
| Flash Point | 40.6±0.0 °C |
| Molar Refractivity | 35.9±0.3 cm3 |
| Polarizability | 14.2±0.5 10-24cm3 |
| Surface Tension | 25.7±3.0 dyne/cm |
| Molar Volume | 142.0±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: | 138.3±8.0 °C at 760 mmHg |
| Vapour Pressure: | 2.8±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.8±6.0 kJ/mol |
| Flash Point: | 40.6±0.0 °C |
| Index of Refraction: | 1.420 |
| Molar Refractivity: | 35.9±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.92 |
| ACD/LogD (pH 5.5): | 1.91 |
| ACD/BCF (pH 5.5): | 16.58 |
| ACD/KOC (pH 5.5): | 259.76 |
| ACD/LogD (pH 7.4): | 1.91 |
| ACD/BCF (pH 7.4): | 16.58 |
| ACD/KOC (pH 7.4): | 259.76 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 14.2±0.5 10-24cm3 |
| Surface Tension: | 25.7±3.0 dyne/cm |
| Molar Volume: | 142.0±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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 128.02 (Adapted Stein & Brown method) Melting Pt (deg C): -47.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4 (Mean VP of Antoine & Grain methods) MP (exp database): <-30 deg C BP (exp database): 139.7 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5087 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.64e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9720.9 mg/L Wat Sol (Exper. database match) = 16400.00 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 : 2.34E-005 atm-m3/mole Group Method: 3.54E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.214E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -3.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5083 Biowin2 (Non-Linear Model) : 0.4098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7303 (weeks-months) Biowin4 (Primary Survey Model) : 3.5266 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4344 Biowin6 (MITI Non-Linear Model): 0.4943 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0437 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): 288 Pa (2.16 mm Hg) Log Koa (Koawin est ): 5.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E-008 Octanol/air (Koa) model: 3.46E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.76E-007 Mackay model : 8.33E-007 Octanol/air (Koa) model: 2.77E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.0798 E-12 cm3/molecule-sec Half-Life = 0.885 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.625 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.05E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.277 Log Koc: 0.967 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 = 0.940 (BCF = 8.707) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 2.34E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 28.07 hours (1.17 days) Half-Life from Model Lake : 396.6 hours (16.53 days) Removal In Wastewater Treatment: Total removal: 3.63 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 percent Total to Air: 1.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.31 21.2 1000 Water 28 900 1000 Soil 70.6 1.8e+003 1000 Sediment 0.127 8.1e+003 0 Persistence Time: 755 hr
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