4,6,8-TRIMETHYLAZULENE C13H14 structure – Flashcards
Flashcard maker : Pat Coker
| Molecular Formula | C13H14 |
| Average mass | 170.250 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 284.7±20.0 °C at 760 mmHg |
| Flash Point | 126.2±12.5 °C |
| Molar Refractivity | 58.6±0.3 cm3 |
| Polarizability | 23.2±0.5 10-24cm3 |
| Surface Tension | 36.6±3.0 dyne/cm |
| Molar Volume | 172.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 284.7±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.3±0.8 kJ/mol |
| Flash Point: | 126.2±12.5 °C |
| Index of Refraction: | 1.595 |
| Molar Refractivity: | 58.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.83 |
| ACD/LogD (pH 5.5): | 4.24 |
| ACD/BCF (pH 5.5): | 980.55 |
| ACD/KOC (pH 5.5): | 4818.29 |
| ACD/LogD (pH 7.4): | 4.24 |
| ACD/BCF (pH 7.4): | 980.55 |
| ACD/KOC (pH 7.4): | 4818.29 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 23.2±0.5 10-24cm3 |
| Surface Tension: | 36.6±3.0 dyne/cm |
| Molar Volume: | 172.4±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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.13 (Adapted Stein & Brown method) Melting Pt (deg C): 32.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0335 (Modified Grain method) Subcooled liquid VP: 0.0389 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.9146 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4214 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.206E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: 0.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6665 Biowin2 (Non-Linear Model) : 0.6436 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8229 (weeks ) Biowin4 (Primary Survey Model) : 3.6021 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2440 Biowin6 (MITI Non-Linear Model): 0.1034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1562 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7410 BioHC Half-Life (days) : 5.5078 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.19 Pa (0.0389 mm Hg) Log Koa (Koawin est ): 4.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.78E-007 Octanol/air (Koa) model: 3.31E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.09E-005 Mackay model : 4.63E-005 Octanol/air (Koa) model: 2.65E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 364.7286 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.115 Min Ozone Reaction: OVERALL Ozone Rate Constant = 68.620003 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.049 Min Fraction sorbed to airborne particulates (phi): 3.36E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2924 Log Koc: 3.466 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 = 3.167 (BCF = 1471) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 0.19 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.336 hours Half-Life from Model Lake : 124 hours (5.166 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.09 percent Total biodegradation: 0.17 percent Total sludge adsorption: 49.52 percent Total to Air: 49.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0696 0.255 1000 Water 18.4 360 1000 Soil 59.5 720 1000 Sediment 22 3.24e+003 0 Persistence Time: 327 hr
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