Pivalaldehyde C5H10O structure – Flashcards
Flashcard maker : Briley Leonard
Contents
| Molecular Formula | C5H10O |
| Average mass | 86.132 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 77.5±0.0 °C at 760 mmHg |
| Flash Point | -13.2±7.8 °C |
| Molar Refractivity | 25.4±0.3 cm3 |
| Polarizability | 10.1±0.5 10-24cm3 |
| Surface Tension | 22.1±3.0 dyne/cm |
| Molar Volume | 108.4±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 77.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 96.5±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.8±3.0 kJ/mol |
| Flash Point: | -13.2±7.8 °C |
| Index of Refraction: | 1.384 |
| Molar Refractivity: | 25.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.07 |
| ACD/LogD (pH 5.5): | 1.32 |
| ACD/BCF (pH 5.5): | 5.91 |
| ACD/KOC (pH 5.5): | 124.09 |
| ACD/LogD (pH 7.4): | 1.32 |
| ACD/BCF (pH 7.4): | 5.91 |
| ACD/KOC (pH 7.4): | 124.09 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 10.1±0.5 10-24cm3 |
| Surface Tension: | 22.1±3.0 dyne/cm |
| Molar Volume: | 108.4±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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 84.84 (Adapted Stein & Brown method) Melting Pt (deg C): -73.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 96.7 (Mean VP of Antoine & Grain methods) MP (exp database): 6 deg C BP (exp database): 77.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.209e+004 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56172 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.064E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -2.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8072 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8190 (weeks ) Biowin4 (Primary Survey Model) : 3.7667 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9361 Biowin6 (MITI Non-Linear Model): 0.9623 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3857 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): 1.25E+004 Pa (93.8 mm Hg) Log Koa (Koawin est ): 3.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4E-010 Octanol/air (Koa) model: 5.98E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.66E-009 Mackay model : 1.92E-008 Octanol/air (Koa) model: 4.79E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.3511 E-12 cm3/molecule-sec Half-Life = 0.479 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.743 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.39E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.097 Log Koc: 0.785 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 = 0.221 (BCF = 1.664) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 0.000159 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.364 hours Half-Life from Model Lake : 125.4 hours (5.226 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.70 percent Total to Air: 7.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.36 9.69 1000 Water 46.3 360 1000 Soil 50.3 720 1000 Sediment 0.0974 3.24e+003 0 Persistence Time: 219 hr
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