1,3,5-TRIETHYLBENZENE C12H18 structure – Flashcards
Flashcard maker : Edwin Holland
Contents
| Molecular Formula | C12H18 |
| Average mass | 162.271 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 215.9±0.0 °C at 760 mmHg |
| Flash Point | 81.1±0.0 °C |
| Molar Refractivity | 54.9±0.3 cm3 |
| Polarizability | 21.8±0.5 10-24cm3 |
| Surface Tension | 29.3±3.0 dyne/cm |
| Molar Volume | 187.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 215.9±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.4±0.8 kJ/mol |
| Flash Point: | 81.1±0.0 °C |
| Index of Refraction: | 1.496 |
| Molar Refractivity: | 54.9±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.19 |
| ACD/LogD (pH 5.5): | 4.82 |
| ACD/BCF (pH 5.5): | 2685.65 |
| ACD/KOC (pH 5.5): | 9910.80 |
| ACD/LogD (pH 7.4): | 4.82 |
| ACD/BCF (pH 7.4): | 2685.65 |
| ACD/KOC (pH 7.4): | 9910.80 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 21.8±0.5 10-24cm3 |
| Surface Tension: | 29.3±3.0 dyne/cm |
| Molar Volume: | 187.9±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) = 5.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.59 (Adapted Stein & Brown method) Melting Pt (deg C): 11.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.162 (Mean VP of Antoine & Grain methods) MP (exp database): -66.5 deg C BP (exp database): 215.9 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.901 log Kow used: 5.11 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.014 mg/L (20 deg C) Exper. Ref: MACINTYRE,WG & DEFUR,PO (1985) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8078 mg/L Wat Sol (Exper. database match) = 0.01 Exper. Ref: MACINTYRE,WG & DEFUR,PO (1985) 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: 2.45E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.192E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.11 (KowWin est) Log Kaw used: -0.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8343 Biowin2 (Non-Linear Model) : 0.9195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6160 (weeks-months) Biowin4 (Primary Survey Model) : 3.4080 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0882 Biowin6 (MITI Non-Linear Model): 0.1077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0543 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7734 BioHC Half-Life (days) : 5.9351 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 20 Pa (0.15 mm Hg) Log Koa (Koawin est ): 5.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5E-007 Octanol/air (Koa) model: 4.58E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.42E-006 Mackay model : 1.2E-005 Octanol/air (Koa) model: 3.67E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.2196 E-12 cm3/molecule-sec Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.864 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.71E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5071 Log Koc: 3.705 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 = 3.233 (BCF = 1711) log Kow used: 5.11 (estimated) Volatilization from Water: Henry LC: 0.0245 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.33 hours Half-Life from Model Lake : 121.3 hours (5.055 days) Removal In Wastewater Treatment: Total removal: 94.63 percent Total biodegradation: 0.30 percent Total sludge adsorption: 58.54 percent Total to Air: 35.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.554 7.73 1000 Water 7.49 900 1000 Soil 70.3 1.8e+003 1000 Sediment 21.7 8.1e+003 0 Persistence Time: 1.02e+003 hr
<img src="/images/chemicalize.png"
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