1,3,5-Hexatriyne C6H2 structure – Flashcards
Flashcard maker : Ember Wagner
Molecular Formula | C6H2 |
Average mass | 74.080 Da |
Density | 0.9±0.1 g/cm3 |
Boiling Point | 93.0±23.0 °C at 760 mmHg |
Flash Point | -6.4±16.7 °C |
Molar Refractivity | 23.5±0.3 cm3 |
Polarizability | 9.3±0.5 10-24cm3 |
Surface Tension | 48.6±3.0 dyne/cm |
Molar Volume | 78.4±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 0.9±0.1 g/cm3 |
Boiling Point: | 93.0±23.0 °C at 760 mmHg |
Vapour Pressure: | 57.2±0.1 mmHg at 25°C |
Enthalpy of Vaporization: | 31.9±0.8 kJ/mol |
Flash Point: | -6.4±16.7 °C |
Index of Refraction: | 1.511 |
Molar Refractivity: | 23.5±0.3 cm3 |
#H bond acceptors: | 0 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 2 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 3.35 |
ACD/LogD (pH 5.5): | 2.14 |
ACD/BCF (pH 5.5): | 25.10 |
ACD/KOC (pH 5.5): | 349.54 |
ACD/LogD (pH 7.4): | 2.14 |
ACD/BCF (pH 7.4): | 25.10 |
ACD/KOC (pH 7.4): | 349.54 |
Polar Surface Area: | 0 Å2 |
Polarizability: | 9.3±0.5 10-24cm3 |
Surface Tension: | 48.6±3.0 dyne/cm |
Molar Volume: | 78.4±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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 106.37 (Adapted Stein & Brown method) Melting Pt (deg C): 16.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 33.2 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 630.3 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1374.3 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-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.134E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -0.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7123 Biowin2 (Non-Linear Model) : 0.8762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0355 (weeks ) Biowin4 (Primary Survey Model) : 3.7409 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4917 Biowin6 (MITI Non-Linear Model): 0.5956 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8361 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4898 BioHC Half-Life (days) : 3.0886 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.2E+003 Pa (31.5 mm Hg) Log Koa (Koawin est ): 2.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14E-010 Octanol/air (Koa) model: 4.98E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.58E-008 Mackay model : 5.71E-008 Octanol/air (Koa) model: 3.98E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.8300 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.011 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.009000 E-17 cm3/molecule-sec Half-Life = 127.333 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 4.15E-008 (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 = 0.914 (BCF = 8.199) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 0.0152 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.9114 hours (54.69 min) Half-Life from Model Lake : 82.11 hours (3.421 days) Removal In Wastewater Treatment: Total removal: 85.62 percent Total biodegradation: 0.03 percent Total sludge adsorption: 0.79 percent Total to Air: 84.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.88 4.02 1000 Water 82.3 360 1000 Soil 11.5 720 1000 Sediment 0.326 3.24e+003 0 Persistence Time: 75.5 hr
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