1-Methylcycloheptene C8H14 structure – Flashcards
Flashcard maker : Jill Lopez
| Molecular Formula | C8H14 |
| Average mass | 110.197 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 137.0±7.0 °C at 760 mmHg |
| Flash Point | 20.6±6.6 °C |
| Molar Refractivity | 36.6±0.3 cm3 |
| Polarizability | 14.5±0.5 10-24cm3 |
| Surface Tension | 25.6±3.0 dyne/cm |
| Molar Volume | 135.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 137.0±7.0 °C at 760 mmHg |
| Vapour Pressure: | 8.9±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.9±0.8 kJ/mol |
| Flash Point: | 20.6±6.6 °C |
| Index of Refraction: | 1.453 |
| Molar Refractivity: | 36.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.05 |
| ACD/LogD (pH 5.5): | 3.64 |
| ACD/BCF (pH 5.5): | 346.91 |
| ACD/KOC (pH 5.5): | 2290.28 |
| ACD/LogD (pH 7.4): | 3.64 |
| ACD/BCF (pH 7.4): | 346.91 |
| ACD/KOC (pH 7.4): | 2290.28 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 14.5±0.5 10-24cm3 |
| Surface Tension: | 25.6±3.0 dyne/cm |
| Molar Volume: | 135.5±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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 139.82 (Adapted Stein & Brown method) Melting Pt (deg C): -51.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.48 (Mean VP of Antoine & Grain methods) BP (exp database): 136 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.13 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-001 atm-m3/mole Group Method: 1.07E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.133E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: 0.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6951 Biowin2 (Non-Linear Model) : 0.8090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9556 (weeks ) Biowin4 (Primary Survey Model) : 3.6887 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4895 Biowin6 (MITI Non-Linear Model): 0.6399 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0829 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8301 BioHC Half-Life (days) : 6.7622 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.17E+003 Pa (8.77 mm Hg) Log Koa (Koawin est ): 3.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57E-009 Octanol/air (Koa) model: 4.36E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.27E-008 Mackay model : 2.05E-007 Octanol/air (Koa) model: 3.48E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.5728 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.372 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.49E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 494.3 Log Koc: 2.694 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 = 2.379 (BCF = 239.5) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 0.138 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.076 hours Half-Life from Model Lake : 99.76 hours (4.157 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.41 percent Total biodegradation: 0.07 percent Total sludge adsorption: 17.43 percent Total to Air: 80.91 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.476 0.519 1000 Water 51 360 1000 Soil 42 720 1000 Sediment 6.5 3.24e+003 0 Persistence Time: 120 hr
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