2-Vinyltoluene C9H10 structure – Flashcards
Flashcard maker : Paulina Ratliff
Contents
| Molecular Formula | C9H10 |
| Average mass | 118.176 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 169.8±0.0 °C at 760 mmHg |
| Flash Point | 44.6±7.6 °C |
| Molar Refractivity | 42.0±0.3 cm3 |
| Polarizability | 16.7±0.5 10-24cm3 |
| Surface Tension | 30.7±3.0 dyne/cm |
| Molar Volume | 131.7±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: | 169.8±0.0 °C at 760 mmHg |
| Vapour Pressure: | 2.0±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.0±0.8 kJ/mol |
| Flash Point: | 44.6±7.6 °C |
| Index of Refraction: | 1.551 |
| Molar Refractivity: | 42.0±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.16 |
| ACD/LogD (pH 5.5): | 3.46 |
| ACD/BCF (pH 5.5): | 251.43 |
| ACD/KOC (pH 5.5): | 1818.99 |
| ACD/LogD (pH 7.4): | 3.46 |
| ACD/BCF (pH 7.4): | 251.43 |
| ACD/KOC (pH 7.4): | 1818.99 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 16.7±0.5 10-24cm3 |
| Surface Tension: | 30.7±3.0 dyne/cm |
| Molar Volume: | 131.7±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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 168.39 (Adapted Stein & Brown method) Melting Pt (deg C): -30.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58 (Mean VP of Antoine & Grain methods) MP (exp database): -68.5 deg C BP (exp database): 169.8 deg C VP (exp database): 1.85E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 117.1 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.156 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-003 atm-m3/mole Group Method: 3.01E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.098E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -0.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7460 Biowin2 (Non-Linear Model) : 0.8708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8632 (weeks ) Biowin4 (Primary Survey Model) : 3.6087 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4535 Biowin6 (MITI Non-Linear Model): 0.4968 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1380 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5907 BioHC Half-Life (days) : 3.8971 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 247 Pa (1.85 mm Hg) Log Koa (Koawin est ): 4.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E-008 Octanol/air (Koa) model: 5.42E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.39E-007 Mackay model : 9.73E-007 Octanol/air (Koa) model: 4.34E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.2216 E-12 cm3/molecule-sec Half-Life = 0.343 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.111 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 7.06E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 856.1 Log Koc: 2.933 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 = 1.951 (BCF = 89.24) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 0.00301 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.321 hours Half-Life from Model Lake : 105.6 hours (4.398 days) Removal In Wastewater Treatment: Total removal: 58.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 8.66 percent Total to Air: 49.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.31 5.05 1000 Water 21 360 1000 Soil 76.9 720 1000 Sediment 0.824 3.24e+003 0 Persistence Time: 305 hr
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