2,3-Pentadiene C5H8 structure – Flashcards
Flashcard maker : Millie Miller
| Molecular Formula | C5H8 |
| Average mass | 68.117 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 48.2±0.0 °C at 760 mmHg |
| Flash Point | -37.6±13.0 °C |
| Molar Refractivity | 25.3±0.3 cm3 |
| Polarizability | 10.0±0.5 10-24cm3 |
| Surface Tension | 8.6±3.0 dyne/cm |
| Molar Volume | 103.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.7±0.1 g/cm3 |
| Boiling Point: | 48.2±0.0 °C at 760 mmHg |
| Vapour Pressure: | 326.6±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 28.0±0.8 kJ/mol |
| Flash Point: | -37.6±13.0 °C |
| Index of Refraction: | 1.404 |
| Molar Refractivity: | 25.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.50 |
| ACD/LogD (pH 5.5): | 2.59 |
| ACD/BCF (pH 5.5): | 54.60 |
| ACD/KOC (pH 5.5): | 609.70 |
| ACD/LogD (pH 7.4): | 2.59 |
| ACD/BCF (pH 7.4): | 54.60 |
| ACD/KOC (pH 7.4): | 609.70 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 10.0±0.5 10-24cm3 |
| Surface Tension: | 8.6±3.0 dyne/cm |
| Molar Volume: | 103.3±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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 56.01 (Adapted Stein & Brown method) Melting Pt (deg C): -103.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 328 (Mean VP of Antoine & Grain methods) MP (exp database): -125.6 deg C BP (exp database): 48.2 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 304.2 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2218.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.664E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: 0.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.677 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7151 Biowin2 (Non-Linear Model) : 0.8851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0486 (weeks ) Biowin4 (Primary Survey Model) : 3.7495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5227 Biowin6 (MITI Non-Linear Model): 0.6581 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5299 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.2827 BioHC Half-Life (days) : 1.9174 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.33E+004 Pa (325 mm Hg) Log Koa (Koawin est ): 1.677 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92E-011 Octanol/air (Koa) model: 1.17E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.5E-009 Mackay model : 5.54E-009 Octanol/air (Koa) model: 9.33E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.2720 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.241 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.633750 E-17 cm3/molecule-sec Half-Life = 1.808 Days (at 7E11 mol/cm3) Half-Life = 43.399 Hrs Fraction sorbed to airborne particulates (phi): 4.02E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.79 Log Koc: 1.641 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 = 1.205 (BCF = 16.04) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 0.152 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.8454 hours (50.72 min) Half-Life from Model Lake : 78.43 hours (3.268 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.33 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.97 percent Total to Air: 97.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.58 4.06 1000 Water 89.4 360 1000 Soil 3.45 720 1000 Sediment 0.594 3.24e+003 0 Persistence Time: 68.8 hr
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