Pent-1-yne C5H8 structure – Flashcards
Flashcard maker : Maxim Beck
Contents
| Molecular Formula | C5H8 |
| Average mass | 68.117 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 40.9±3.0 °C at 760 mmHg |
| Flash Point | -42.8±1.4 °C |
| Molar Refractivity | 23.0±0.3 cm3 |
| Polarizability | 9.1±0.5 10-24cm3 |
| Surface Tension | 24.1±3.0 dyne/cm |
| Molar Volume | 94.8±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: | 40.9±3.0 °C at 760 mmHg |
| Vapour Pressure: | 428.0±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 27.3±0.8 kJ/mol |
| Flash Point: | -42.8±1.4 °C |
| Index of Refraction: | 1.401 |
| Molar Refractivity: | 23.0±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.06 |
| ACD/LogD (pH 5.5): | 1.89 |
| ACD/BCF (pH 5.5): | 16.21 |
| ACD/KOC (pH 5.5): | 255.61 |
| ACD/LogD (pH 7.4): | 1.89 |
| ACD/BCF (pH 7.4): | 16.21 |
| ACD/KOC (pH 7.4): | 255.61 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 9.1±0.5 10-24cm3 |
| Surface Tension: | 24.1±3.0 dyne/cm |
| Molar Volume: | 94.8±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) = 2.03 Log Kow (Exper. database match) = 1.98 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 55.07 (Adapted Stein & Brown method) Melting Pt (deg C): -80.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 442 (Mean VP of Antoine & Grain methods) MP (exp database): -90 deg C BP (exp database): 40.1 deg C VP (exp database): 4.36E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 804.3 log Kow used: 1.98 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1570 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1322.3 mg/L Wat Sol (Exper. database match) = 1570.00 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 : 2.83E-002 atm-m3/mole Group Method: 3.08E-002 atm-m3/mole Exper Database: 2.49E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.926E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (exp database) Log Kaw used: 0.008 (exp database) Log Koa (KOAWIN v1.10 estimate): 1.972 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) : 0.6087 Biowin6 (MITI Non-Linear Model): 0.8081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8085 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5257 BioHC Half-Life (days) : 3.3549 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.81E+004 Pa (436 mm Hg) Log Koa (Koawin est ): 1.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.16E-011 Octanol/air (Koa) model: 2.3E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.86E-009 Mackay model : 4.13E-009 Octanol/air (Koa) model: 1.84E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.4649 E-12 cm3/molecule-sec Half-Life = 1.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.561 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 3E-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 = 0.825 (BCF = 6.677) log Kow used: 1.98 (expkow database) Volatilization from Water: Henry LC: 0.0249 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.8616 hours (51.70 min) Half-Life from Model Lake : 78.61 hours (3.275 days) Removal In Wastewater Treatment: Total removal: 90.66 percent Total biodegradation: 0.03 percent Total sludge adsorption: 0.63 percent Total to Air: 90.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 23.2 22.9 1000 Water 71.2 360 1000 Soil 5.37 720 1000 Sediment 0.246 3.24e+003 0 Persistence Time: 87 hr
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