Isobutylcyclopentane C9H18 structure – Flashcards
Flashcard maker : Claire Scott
Contents
| Molecular Formula | C9H18 |
| Average mass | 126.239 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 150.2±7.0 °C at 760 mmHg |
| Flash Point | 31.5±11.7 °C |
| Molar Refractivity | 41.6±0.3 cm3 |
| Polarizability | 16.5±0.5 10-24cm3 |
| Surface Tension | 26.2±3.0 dyne/cm |
| Molar Volume | 159.7±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 150.2±7.0 °C at 760 mmHg |
| Vapour Pressure: | 4.9±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.1±0.8 kJ/mol |
| Flash Point: | 31.5±11.7 °C |
| Index of Refraction: | 1.434 |
| Molar Refractivity: | 41.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.72 |
| ACD/LogD (pH 5.5): | 4.53 |
| ACD/BCF (pH 5.5): | 1639.19 |
| ACD/KOC (pH 5.5): | 6960.33 |
| ACD/LogD (pH 7.4): | 4.53 |
| ACD/BCF (pH 7.4): | 1639.19 |
| ACD/KOC (pH 7.4): | 6960.33 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 16.5±0.5 10-24cm3 |
| Surface Tension: | 26.2±3.0 dyne/cm |
| Molar Volume: | 159.7±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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 137.08 (Adapted Stein & Brown method) Melting Pt (deg C): -59.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61 (Mean VP of Antoine & Grain methods) MP (exp database): -115.2 deg C BP (exp database): 148 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.949 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9462 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.97E-001 atm-m3/mole Group Method: 7.92E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.360E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: 1.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6874 Biowin2 (Non-Linear Model) : 0.7714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9202 (weeks ) Biowin4 (Primary Survey Model) : 3.6656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4275 Biowin6 (MITI Non-Linear Model): 0.5166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0965 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0357 BioHC Half-Life (days) : 10.8562 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 688 Pa (5.16 mm Hg) Log Koa (Koawin est ): 3.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.36E-009 Octanol/air (Koa) model: 3.18E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.57E-007 Mackay model : 3.49E-007 Octanol/air (Koa) model: 2.54E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.0617 E-12 cm3/molecule-sec Half-Life = 1.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.757 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.53E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 800.5 Log Koc: 2.903 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 = 2.766 (BCF = 584.1) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 0.597 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.148 hours Half-Life from Model Lake : 106.7 hours (4.447 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 33.55 percent Total to Air: 66.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 14.6 25.5 1000 Water 42.4 360 1000 Soil 26.8 720 1000 Sediment 16.2 3.24e+003 0 Persistence Time: 144 hr
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