3,5-Diisopropylphenol C12H18O structure – Flashcards
Flashcard maker : Misty Porter
| Molecular Formula | C12H18O |
| Average mass | 178.271 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 267.3±9.0 °C at 760 mmHg |
| Flash Point | 122.2±7.2 °C |
| Molar Refractivity | 56.5±0.3 cm3 |
| Polarizability | 22.4±0.5 10-24cm3 |
| Surface Tension | 33.5±3.0 dyne/cm |
| Molar Volume | 188.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 267.3±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.6±3.0 kJ/mol |
| Flash Point: | 122.2±7.2 °C |
| Index of Refraction: | 1.513 |
| Molar Refractivity: | 56.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.16 |
| ACD/LogD (pH 5.5): | 3.86 |
| ACD/BCF (pH 5.5): | 501.61 |
| ACD/KOC (pH 5.5): | 2982.12 |
| ACD/LogD (pH 7.4): | 3.86 |
| ACD/BCF (pH 7.4): | 500.61 |
| ACD/KOC (pH 7.4): | 2976.16 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 22.4±0.5 10-24cm3 |
| Surface Tension: | 33.5±3.0 dyne/cm |
| Molar Volume: | 188.0±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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.41 (Adapted Stein & Brown method) Melting Pt (deg C): 55.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00305 (Modified Grain method) Subcooled liquid VP: 0.00588 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 35.52 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 154.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-006 atm-m3/mole Group Method: 3.46E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.014E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -4.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8878 Biowin2 (Non-Linear Model) : 0.9269 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7119 (weeks-months) Biowin4 (Primary Survey Model) : 3.4932 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2528 Biowin6 (MITI Non-Linear Model): 0.2369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1495 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.784 Pa (0.00588 mm Hg) Log Koa (Koawin est ): 8.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83E-006 Octanol/air (Koa) model: 7.45E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000138 Mackay model : 0.000306 Octanol/air (Koa) model: 0.00592 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.2749 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000222 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6537 Log Koc: 3.815 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 = 2.707 (BCF = 509.4) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 3.46E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 227.3 hours (9.471 days) Half-Life from Model Lake : 2592 hours (108 days) Removal In Wastewater Treatment: Total removal: 51.82 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.24 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0554 1.34 1000 Water 15.5 900 1000 Soil 74.8 1.8e+003 1000 Sediment 9.67 8.1e+003 0 Persistence Time: 1.16e+003 hr
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