(2-propynyl)benzene C9H8 structure – Flashcards
Flashcard maker : Daniel Hardy
Contents
| Molecular Formula | C9H8 |
| Average mass | 116.160 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 180.7±0.0 °C at 760 mmHg |
| Flash Point | 52.2±0.0 °C |
| Molar Refractivity | 38.3±0.3 cm3 |
| Polarizability | 15.2±0.5 10-24cm3 |
| Surface Tension | 37.2±3.0 dyne/cm |
| Molar Volume | 122.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 180.7±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1.2±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.0±0.8 kJ/mol |
| Flash Point: | 52.2±0.0 °C |
| Index of Refraction: | 1.537 |
| Molar Refractivity: | 38.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.65 |
| ACD/LogD (pH 5.5): | 2.69 |
| ACD/BCF (pH 5.5): | 65.63 |
| ACD/KOC (pH 5.5): | 695.49 |
| ACD/LogD (pH 7.4): | 2.69 |
| ACD/BCF (pH 7.4): | 65.63 |
| ACD/KOC (pH 7.4): | 695.49 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 15.2±0.5 10-24cm3 |
| Surface Tension: | 37.2±3.0 dyne/cm |
| Molar Volume: | 122.5±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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 177.38 (Adapted Stein & Brown method) Melting Pt (deg C): -9.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 463.6 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98.206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.627E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -1.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8750 Biowin2 (Non-Linear Model) : 0.9767 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8896 (weeks ) Biowin4 (Primary Survey Model) : 3.6165 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3519 Biowin6 (MITI Non-Linear Model): 0.4130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4553 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7931 BioHC Half-Life (days) : 6.2106 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 133 Pa (0.996 mm Hg) Log Koa (Koawin est ): 4.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26E-008 Octanol/air (Koa) model: 2.6E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.16E-007 Mackay model : 1.81E-006 Octanol/air (Koa) model: 2.08E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.7791 E-12 cm3/molecule-sec Half-Life = 0.837 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.044 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.31E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 955 Log Koc: 2.980 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 = 1.418 (BCF = 26.19) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 0.0013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.585 hours Half-Life from Model Lake : 107.7 hours (4.486 days) Removal In Wastewater Treatment: Total removal: 37.08 percent Total biodegradation: 0.08 percent Total sludge adsorption: 3.10 percent Total to Air: 33.90 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.54 20 1000 Water 26.5 360 1000 Soil 67.7 720 1000 Sediment 0.281 3.24e+003 0 Persistence Time: 257 hr
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