1,2,4,4-Tetramethylcyclopentene C9H16 structure – Flashcards
Flashcard maker : Kate Moore
| Molecular Formula | C9H16 |
| Average mass | 124.223 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 133.1±7.0 °C at 760 mmHg |
| Flash Point | 21.9±13.0 °C |
| Molar Refractivity | 41.4±0.3 cm3 |
| Polarizability | 16.4±0.5 10-24cm3 |
| Surface Tension | 21.6±3.0 dyne/cm |
| Molar Volume | 156.4±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 133.1±7.0 °C at 760 mmHg |
| Vapour Pressure: | 10.6±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.5±0.8 kJ/mol |
| Flash Point: | 21.9±13.0 °C |
| Index of Refraction: | 1.442 |
| Molar Refractivity: | 41.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.54 |
| ACD/LogD (pH 5.5): | 4.33 |
| ACD/BCF (pH 5.5): | 1157.92 |
| ACD/KOC (pH 5.5): | 5427.27 |
| ACD/LogD (pH 7.4): | 4.33 |
| ACD/BCF (pH 7.4): | 1157.92 |
| ACD/KOC (pH 7.4): | 5427.27 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 16.4±0.5 10-24cm3 |
| Surface Tension: | 21.6±3.0 dyne/cm |
| Molar Volume: | 156.4±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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 137.87 (Adapted Stein & Brown method) Melting Pt (deg C): -27.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.74 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.583 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.286 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-001 atm-m3/mole Group Method: 1.90E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.117E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: 0.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5045 Biowin2 (Non-Linear Model) : 0.3826 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7125 (weeks-months) Biowin4 (Primary Survey Model) : 3.5151 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4513 Biowin6 (MITI Non-Linear Model): 0.4723 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0565 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9543 BioHC Half-Life (days) : 9.0010 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.08E+003 Pa (8.08 mm Hg) Log Koa (Koawin est ): 3.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.78E-009 Octanol/air (Koa) model: 7.66E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.01E-007 Mackay model : 2.23E-007 Octanol/air (Koa) model: 6.12E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.0770 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.145 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.62E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 570.9 Log Koc: 2.757 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 = 2.715 (BCF = 518.9) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 0.216 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.14 hours Half-Life from Model Lake : 105.9 hours (4.412 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.11 percent Total biodegradation: 0.11 percent Total sludge adsorption: 31.73 percent Total to Air: 67.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.111 0.208 1000 Water 35.1 900 1000 Soil 41.8 1.8e+003 1000 Sediment 23 8.1e+003 0 Persistence Time: 221 hr
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