2,3-Pentanediol C5H12O2 structure – Flashcards
Flashcard maker : Brooke Sharp
| Molecular Formula | C5H12O2 |
| Average mass | 104.148 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 187.6±8.0 °C at 760 mmHg |
| Flash Point | 90.4±7.2 °C |
| Molar Refractivity | 28.2±0.3 cm3 |
| Polarizability | 11.2±0.5 10-24cm3 |
| Surface Tension | 34.7±3.0 dyne/cm |
| Molar Volume | 106.8±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 187.6±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.3±6.0 kJ/mol |
| Flash Point: | 90.4±7.2 °C |
| Index of Refraction: | 1.441 |
| Molar Refractivity: | 28.2±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.46 |
| ACD/LogD (pH 5.5): | -0.30 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 16.28 |
| ACD/LogD (pH 7.4): | -0.30 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 16.28 |
| Polar Surface Area: | 40 Å2 |
| Polarizability: | 11.2±0.5 10-24cm3 |
| Surface Tension: | 34.7±3.0 dyne/cm |
| Molar Volume: | 106.8±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) = 0.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 178.10 (Adapted Stein & Brown method) Melting Pt (deg C): -22.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.112 (Mean VP of Antoine & Grain methods) BP (exp database): 187.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.856e+004 log Kow used: 0.13 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-007 atm-m3/mole Group Method: 4.35E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.733E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.13 (KowWin est) Log Kaw used: -4.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0154 Biowin2 (Non-Linear Model) : 0.9774 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2890 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9564 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6735 Biowin6 (MITI Non-Linear Model): 0.8577 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6368 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): 13.2 Pa (0.0992 mm Hg) Log Koa (Koawin est ): 5.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27E-007 Octanol/air (Koa) model: 2.65E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.19E-006 Mackay model : 1.81E-005 Octanol/air (Koa) model: 2.12E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.3877 E-12 cm3/molecule-sec Half-Life = 0.525 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.296 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.32E-005 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.13 (estimated) Volatilization from Water: Henry LC: 3.06E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1954 hours (81.4 days) Half-Life from Model Lake : 2.14E+004 hours (891.6 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.89 12.6 1000 Water 41.5 208 1000 Soil 56.5 416 1000 Sediment 0.0727 1.87e+003 0 Persistence Time: 252 hr
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