5-tert-Butyl-m-xylene C12H18 structure – Flashcards
Flashcard maker : Kenneth McQuaid
Contents
| Molecular Formula | C12H18 |
| Average mass | 162.271 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 207.9±20.0 °C at 760 mmHg |
| Flash Point | 72.2±0.0 °C |
| Molar Refractivity | 54.3±0.3 cm3 |
| Polarizability | 21.5±0.5 10-24cm3 |
| Surface Tension | 27.1±3.0 dyne/cm |
| Molar Volume | 188.7±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: | 207.9±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 42.6±0.8 kJ/mol |
| Flash Point: | 72.2±0.0 °C |
| Index of Refraction: | 1.487 |
| Molar Refractivity: | 54.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.83 |
| ACD/LogD (pH 5.5): | 4.81 |
| ACD/BCF (pH 5.5): | 2650.55 |
| ACD/KOC (pH 5.5): | 9817.91 |
| ACD/LogD (pH 7.4): | 4.81 |
| ACD/BCF (pH 7.4): | 2650.55 |
| ACD/KOC (pH 7.4): | 9817.91 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 21.5±0.5 10-24cm3 |
| Surface Tension: | 27.1±3.0 dyne/cm |
| Molar Volume: | 188.7±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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 210.64 (Adapted Stein & Brown method) Melting Pt (deg C): 7.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.254 (Mean VP of Antoine & Grain methods) MP (exp database): -18 deg C BP (exp database): 207 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.609 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4495 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-002 atm-m3/mole Group Method: 1.34E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.503E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -0.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5957 Biowin2 (Non-Linear Model) : 0.5338 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4787 (weeks-months) Biowin4 (Primary Survey Model) : 3.3231 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4058 Biowin6 (MITI Non-Linear Model): 0.3259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7667 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9895 BioHC Half-Life (days) : 9.7602 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 31.1 Pa (0.233 mm Hg) Log Koa (Koawin est ): 5.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66E-008 Octanol/air (Koa) model: 3.56E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.49E-006 Mackay model : 7.73E-006 Octanol/air (Koa) model: 2.85E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.0504 E-12 cm3/molecule-sec Half-Life = 0.356 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.271 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.61E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3097 Log Koc: 3.491 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 = 3.148 (BCF = 1405) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 0.0134 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.356 hours Half-Life from Model Lake : 121.6 hours (5.067 days) Removal In Wastewater Treatment: Total removal: 91.65 percent Total biodegradation: 0.34 percent Total sludge adsorption: 58.72 percent Total to Air: 32.59 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.597 8.54 1000 Water 7.61 900 1000 Soil 74.4 1.8e+003 1000 Sediment 17.4 8.1e+003 0 Persistence Time: 1.02e+003 hr
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