2-Hydroxy-4-isopropylbenzaldehyde C10H12O2 structure – Flashcards
Flashcard maker : James Storer
| Molecular Formula | C10H12O2 |
| Average mass | 164.201 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 265.5±20.0 °C at 760 mmHg |
| Flash Point | 110.4±14.4 °C |
| Molar Refractivity | 49.1±0.3 cm3 |
| Polarizability | 19.5±0.5 10-24cm3 |
| Surface Tension | 42.7±3.0 dyne/cm |
| Molar Volume | 149.6±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 265.5±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.4±3.0 kJ/mol |
| Flash Point: | 110.4±14.4 °C |
| Index of Refraction: | 1.570 |
| Molar Refractivity: | 49.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.95 |
| ACD/LogD (pH 5.5): | 2.98 |
| ACD/BCF (pH 5.5): | 107.66 |
| ACD/KOC (pH 5.5): | 990.67 |
| ACD/LogD (pH 7.4): | 2.92 |
| ACD/BCF (pH 7.4): | 94.13 |
| ACD/KOC (pH 7.4): | 866.19 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 19.5±0.5 10-24cm3 |
| Surface Tension: | 42.7±3.0 dyne/cm |
| Molar Volume: | 149.6±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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.05 (Adapted Stein & Brown method) Melting Pt (deg C): 68.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000792 (Modified Grain method) Subcooled liquid VP: 0.00205 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): 274.5 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1066.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-006 atm-m3/mole Group Method: 7.92E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.234E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -3.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1245 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8401 (weeks ) Biowin4 (Primary Survey Model) : 3.7786 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7150 Biowin6 (MITI Non-Linear Model): 0.8428 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5126 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.273 Pa (0.00205 mm Hg) Log Koa (Koawin est ): 7.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E-005 Octanol/air (Koa) model: 5.06E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000396 Mackay model : 0.000877 Octanol/air (Koa) model: 0.000404 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.3301 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.831 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000637 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 266.8 Log Koc: 2.426 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 = 1.967 (BCF = 92.58) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 3.42E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 220.7 hours (9.195 days) Half-Life from Model Lake : 2515 hours (104.8 days) Removal In Wastewater Treatment: Total removal: 12.31 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.97 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.544 5.66 1000 Water 24.5 360 1000 Soil 74 720 1000 Sediment 1 3.24e+003 0 Persistence Time: 465 hr
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