Hex-1-yne C6H10 structure – Flashcards
Flashcard maker : Killian Parsons
Contents
| Molecular Formula | C6H10 |
| Average mass | 82.144 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 71.4±3.0 °C at 760 mmHg |
| Flash Point | -21.1±0.0 °C |
| Molar Refractivity | 27.7±0.3 cm3 |
| Polarizability | 11.0±0.5 10-24cm3 |
| Surface Tension | 25.4±3.0 dyne/cm |
| Molar Volume | 111.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted 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: | 71.4±3.0 °C at 760 mmHg |
| Vapour Pressure: | 134.9±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 30.0±0.8 kJ/mol |
| Flash Point: | -21.1±0.0 °C |
| Index of Refraction: | 1.411 |
| Molar Refractivity: | 27.7±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.59 |
| ACD/LogD (pH 5.5): | 2.33 |
| ACD/BCF (pH 5.5): | 34.74 |
| ACD/KOC (pH 5.5): | 441.10 |
| ACD/LogD (pH 7.4): | 2.33 |
| ACD/BCF (pH 7.4): | 34.74 |
| ACD/KOC (pH 7.4): | 441.10 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 11.0±0.5 10-24cm3 |
| Surface Tension: | 25.4±3.0 dyne/cm |
| Molar Volume: | 111.3±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) = 2.73 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 80.28 (Adapted Stein & Brown method) Melting Pt (deg C): -67.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 136 (Mean VP of Antoine & Grain methods) MP (exp database): -131.9 deg C BP (exp database): 71.3 deg C VP (exp database): 1.36E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 175.4 log Kow used: 2.73 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 360 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 366 mg/L (25 deg C) Exper. Ref: HINE,J & MOOKERJEE,PK (1975) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 463.04 mg/L Wat Sol (Exper. database match) = 360.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 366.00 Exper. Ref: HINE,J & MOOKERJEE,PK (1975) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-002 atm-m3/mole Group Method: 4.35E-002 atm-m3/mole Exper Database: 3.99E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.381E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (exp database) Log Kaw used: 0.216 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.514 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8169 Biowin2 (Non-Linear Model) : 0.9755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3160 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9983 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6164 Biowin6 (MITI Non-Linear Model): 0.8119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5168 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5921 BioHC Half-Life (days) : 3.9091 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.81E+004 Pa (136 mm Hg) Log Koa (Koawin est ): 2.514 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E-010 Octanol/air (Koa) model: 8.02E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.98E-009 Mackay model : 1.32E-008 Octanol/air (Koa) model: 6.41E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.8780 E-12 cm3/molecule-sec Half-Life = 0.983 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.799 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): 9.61E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149 Log Koc: 2.173 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 = 1.402 (BCF = 25.24) log Kow used: 2.73 (expkow database) Volatilization from Water: Henry LC: 0.0399 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.9382 hours (56.29 min) Half-Life from Model Lake : 86.23 hours (3.593 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.03 percent Total sludge adsorption: 1.63 percent Total to Air: 92.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 21.9 19.7 1000 Water 62.9 208 1000 Soil 14.7 416 1000 Sediment 0.52 1.87e+003 0 Persistence Time: 77.8 hr
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