Vinylacetylene C4H4 structure – Flashcards
Flashcard maker : Kael Dunlap
| Molecular Formula | C4H4 |
| Average mass | 52.075 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 5.1±0.0 °C at 760 mmHg |
| Flash Point | -66.9±12.9 °C |
| Molar Refractivity | 18.1±0.3 cm3 |
| Polarizability | 7.2±0.5 10-24cm3 |
| Surface Tension | 22.2±3.0 dyne/cm |
| Molar Volume | 73.4±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: | 0.7±0.1 g/cm3 |
| Boiling Point: | 5.1±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1522.4±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 24.3±0.8 kJ/mol |
| Flash Point: | -66.9±12.9 °C |
| Index of Refraction: | 1.409 |
| Molar Refractivity: | 18.1±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.42 |
| ACD/LogD (pH 5.5): | 1.51 |
| ACD/BCF (pH 5.5): | 8.31 |
| ACD/KOC (pH 5.5): | 158.48 |
| ACD/LogD (pH 7.4): | 1.51 |
| ACD/BCF (pH 7.4): | 8.31 |
| ACD/KOC (pH 7.4): | 158.48 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 7.2±0.5 10-24cm3 |
| Surface Tension: | 22.2±3.0 dyne/cm |
| Molar Volume: | 73.4±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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 26.97 (Adapted Stein & Brown method) Melting Pt (deg C): -95.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E+003 (Mean VP of Antoine & Grain methods) BP (exp database): 5.1 deg C VP (exp database): 1.35E+03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2528 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1790 mg/L (30 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3601.8 mg/L Wat Sol (Exper. database match) = 1790.00 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 : 1.93E-002 atm-m3/mole Group Method: Incomplete Exper Database: 2.91E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.060E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: 0.075 (exp database) Log Koa (KOAWIN v1.10 estimate): 1.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7228 Biowin2 (Non-Linear Model) : 0.9063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0841 (weeks ) Biowin4 (Primary Survey Model) : 3.7726 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5758 Biowin6 (MITI Non-Linear Model): 0.7517 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6155 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4698 BioHC Half-Life (days) : 2.9502 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.8E+005 Pa (1.35E+003 mm Hg) Log Koa (Koawin est ): 1.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E-011 Octanol/air (Koa) model: 5.19E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.02E-010 Mackay model : 1.33E-009 Octanol/air (Koa) model: 4.15E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.1400 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.198 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.178000 E-17 cm3/molecule-sec Half-Life = 6.438 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 9.68E-010 (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 = 0.376 (BCF = 2.379) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 0.0291 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.7509 hours (45.06 min) Half-Life from Model Lake : 68.7 hours (2.863 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.43 percent Total to Air: 91.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.4 6.14 1000 Water 87.3 360 1000 Soil 3.09 720 1000 Sediment 0.198 3.24e+003 0 Persistence Time: 70.8 hr
