UNII:1NA86SF2H2 C5H10O4 structure – Flashcards
Flashcard maker : Robert May
Contents
| Molecular Formula | C5H10O4 |
| Average mass | 134.130 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 253.0±20.0 °C at 760 mmHg |
| Flash Point | 107.3±15.3 °C |
| Molar Refractivity | 30.0±0.3 cm3 |
| Polarizability | 11.9±0.5 10-24cm3 |
| Surface Tension | 46.2±3.0 dyne/cm |
| Molar Volume | 109.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 253.0±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 57.0±6.0 kJ/mol |
| Flash Point: | 107.3±15.3 °C |
| Index of Refraction: | 1.458 |
| Molar Refractivity: | 30.0±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -1.27 |
| ACD/LogD (pH 5.5): | -0.95 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 7.22 |
| ACD/LogD (pH 7.4): | -0.95 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 7.22 |
| Polar Surface Area: | 67 Å2 |
| Polarizability: | 11.9±0.5 10-24cm3 |
| Surface Tension: | 46.2±3.0 dyne/cm |
| Molar Volume: | 109.9±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) = -1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.96 (Adapted Stein & Brown method) Melting Pt (deg C): 24.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00392 (Mean VP of Antoine & Grain methods) MP (exp database): -78 deg C BP (exp database): 129.31 @ 3 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-010 atm-m3/mole Group Method: 4.88E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.918E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.24 (KowWin est) Log Kaw used: -7.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1753 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3629 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1421 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0277 Biowin6 (MITI Non-Linear Model): 0.9799 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0800 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): 0.495 Pa (0.00371 mm Hg) Log Koa (Koawin est ): 6.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.06E-006 Octanol/air (Koa) model: 8.38E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000219 Mackay model : 0.000485 Octanol/air (Koa) model: 6.7E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.4537 E-12 cm3/molecule-sec Half-Life = 0.650 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.801 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000352 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.208E-001 L/mol-sec Kb Half-Life at pH 8: 66.387 days Kb Half-Life at pH 7: 1.818 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.24 (estimated) Volatilization from Water: Henry LC: 4.13E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.642E+006 hours (6.841E+004 days) Half-Life from Model Lake : 1.791E+007 hours (7.463E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0145 15.6 1000 Water 34.5 208 1000 Soil 65.4 416 1000 Sediment 0.0597 1.87e+003 0 Persistence Time: 386 hr
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