cyclooctatriene C8H10 structure – Flashcards
Flashcard maker : Livia Baldwin
| Molecular Formula | C8H10 |
| Average mass | 106.165 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 145.5±0.0 °C at 760 mmHg |
| Flash Point | 27.8±13.0 °C |
| Molar Refractivity | 35.7±0.3 cm3 |
| Polarizability | 14.2±0.5 10-24cm3 |
| Surface Tension | 34.2±3.0 dyne/cm |
| Molar Volume | 121.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 145.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 6.1±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.7±0.8 kJ/mol |
| Flash Point: | 27.8±13.0 °C |
| Index of Refraction: | 1.498 |
| Molar Refractivity: | 35.7±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.10 |
| ACD/LogD (pH 5.5): | 3.16 |
| ACD/BCF (pH 5.5): | 148.57 |
| ACD/KOC (pH 5.5): | 1248.17 |
| ACD/LogD (pH 7.4): | 3.16 |
| ACD/BCF (pH 7.4): | 148.57 |
| ACD/KOC (pH 7.4): | 1248.17 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 14.2±0.5 10-24cm3 |
| Surface Tension: | 34.2±3.0 dyne/cm |
| Molar Volume: | 121.8±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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 149.63 (Adapted Stein & Brown method) Melting Pt (deg C): -56.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.26 (Mean VP of Antoine & Grain methods) MP (exp database): -83 deg C BP (exp database): 145.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 32.52 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 266.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-001 atm-m3/mole Group Method: 4.88E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.689E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: 0.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6970 Biowin2 (Non-Linear Model) : 0.8177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9646 (weeks ) Biowin4 (Primary Survey Model) : 3.6946 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4729 Biowin6 (MITI Non-Linear Model): 0.5262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1549 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6275 BioHC Half-Life (days) : 4.2410 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 768 Pa (5.76 mm Hg) Log Koa (Koawin est ): 2.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E-009 Octanol/air (Koa) model: 1.82E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.41E-007 Mackay model : 3.12E-007 Octanol/air (Koa) model: 1.45E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.9377 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.751 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec Half-Life = 0.179 Days (at 7E11 mol/cm3) Half-Life = 4.296 Hrs Fraction sorbed to airborne particulates (phi): 2.27E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 562.9 Log Koc: 2.750 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 = 2.005 (BCF = 101.1) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 0.00488 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.175 hours Half-Life from Model Lake : 99.22 hours (4.134 days) Removal In Wastewater Treatment: Total removal: 68.56 percent Total biodegradation: 0.09 percent Total sludge adsorption: 9.18 percent Total to Air: 59.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.35 1.11 1000 Water 22.8 360 1000 Soil 75.8 720 1000 Sediment 1.03 3.24e+003 0 Persistence Time: 277 hr
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