1,4-pentadiene C5H8 structure – Flashcards
Flashcard maker : Ewan Tanner
Contents
| Molecular Formula | C5H8 |
| Average mass | 68.117 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 29.1±10.0 °C at 760 mmHg |
| Flash Point | 4.4±0.0 °C |
| Molar Refractivity | 24.7±0.3 cm3 |
| Polarizability | 9.8±0.5 10-24cm3 |
| Surface Tension | 18.2±3.0 dyne/cm |
| Molar Volume | 101.3±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: | 0.7±0.1 g/cm3 |
| Boiling Point: | 29.1±10.0 °C at 760 mmHg |
| Vapour Pressure: | 656.7±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 26.3±0.8 kJ/mol |
| Flash Point: | 4.4±0.0 °C |
| Index of Refraction: | 1.402 |
| Molar Refractivity: | 24.7±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.39 |
| ACD/LogD (pH 5.5): | 2.43 |
| ACD/BCF (pH 5.5): | 41.62 |
| ACD/KOC (pH 5.5): | 501.98 |
| ACD/LogD (pH 7.4): | 2.43 |
| ACD/BCF (pH 7.4): | 41.62 |
| ACD/KOC (pH 7.4): | 501.98 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 9.8±0.5 10-24cm3 |
| Surface Tension: | 18.2±3.0 dyne/cm |
| Molar Volume: | 101.3±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) = 2.52 Log Kow (Exper. database match) = 2.48 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 42.12 (Adapted Stein & Brown method) Melting Pt (deg C): -109.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 734 (Mean VP of Antoine & Grain methods) MP (exp database): -148.8 deg C BP (exp database): 26 deg C VP (exp database): 7.48E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 300.9 log Kow used: 2.48 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 558 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 721.95 mg/L Wat Sol (Exper. database match) = 558.00 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 : 1.27E-001 atm-m3/mole Group Method: 1.20E-001 atm-m3/mole Exper Database: 1.20E-01 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.186E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (exp database) Log Kaw used: 0.691 (exp database) Log Koa (KOAWIN v1.10 estimate): 1.789 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) : 0.5960 Biowin6 (MITI Non-Linear Model): 0.7613 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4209 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5163 BioHC Half-Life (days) : 3.2835 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.97E+004 Pa (748 mm Hg) Log Koa (Koawin est ): 1.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.01E-011 Octanol/air (Koa) model: 1.51E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.09E-009 Mackay model : 2.41E-009 Octanol/air (Koa) model: 1.21E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.5340 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.398 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Fraction sorbed to airborne particulates (phi): 1.75E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.77 Log Koc: 1.907 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 = 1.210 (BCF = 16.2) log Kow used: 2.48 (expkow database) Volatilization from Water: Henry LC: 0.12 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.8462 hours (50.77 min) Half-Life from Model Lake : 78.44 hours (3.268 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.90 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.99 percent Total to Air: 96.89 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.58 3.4 1000 Water 89.6 360 1000 Soil 4.19 720 1000 Sediment 0.605 3.24e+003 0 Persistence Time: 68.6 hr
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