1,3-Diisopropylbenzene C12H18 structure – Flashcards
Flashcard maker : Bettina Hugo
Contents
| Molecular Formula | C12H18 |
| Average mass | 162.271 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 203.2±0.0 °C at 760 mmHg |
| Flash Point | 76.7±0.0 °C |
| Molar Refractivity | 54.6±0.3 cm3 |
| Polarizability | 21.7±0.5 10-24cm3 |
| Surface Tension | 28.3±3.0 dyne/cm |
| Molar Volume | 189.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- 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: | 203.2±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.4±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 42.1±0.8 kJ/mol |
| Flash Point: | 76.7±0.0 °C |
| Index of Refraction: | 1.488 |
| Molar Refractivity: | 54.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.90 |
| ACD/LogD (pH 5.5): | 4.52 |
| ACD/BCF (pH 5.5): | 1598.12 |
| ACD/KOC (pH 5.5): | 6835.05 |
| ACD/LogD (pH 7.4): | 4.52 |
| ACD/BCF (pH 7.4): | 1598.12 |
| ACD/KOC (pH 7.4): | 6835.05 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 21.7±0.5 10-24cm3 |
| Surface Tension: | 28.3±3.0 dyne/cm |
| Molar Volume: | 189.6±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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 206.62 (Adapted Stein & Brown method) Melting Pt (deg C): -16.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.307 (Mean VP of Antoine & Grain methods) MP (exp database): -63.1 deg C BP (exp database): 203.2 deg C VP (exp database): 3.93E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.325 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9429 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-002 atm-m3/mole Group Method: 2.81E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.516E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -0.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.979 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7796 Biowin2 (Non-Linear Model) : 0.8651 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6909 (weeks-months) Biowin4 (Primary Survey Model) : 3.4766 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2444 Biowin6 (MITI Non-Linear Model): 0.2543 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0267 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3964 BioHC Half-Life (days) : 24.9126 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 52.4 Pa (0.393 mm Hg) Log Koa (Koawin est ): 4.979 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.73E-008 Octanol/air (Koa) model: 2.34E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.07E-006 Mackay model : 4.58E-006 Octanol/air (Koa) model: 1.87E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.5240 E-12 cm3/molecule-sec Half-Life = 0.689 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.268 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.32E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4036 Log Koc: 3.606 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 = 3.077 (BCF = 1194) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 0.0281 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.326 hours Half-Life from Model Lake : 121.3 hours (5.054 days) Removal In Wastewater Treatment: Total removal: 94.90 percent Total biodegradation: 0.24 percent Total sludge adsorption: 51.04 percent Total to Air: 43.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.36 16.5 1000 Water 9 900 1000 Soil 73.1 1.8e+003 1000 Sediment 16.6 8.1e+003 0 Persistence Time: 858 hr
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