3,5-Dimethylbenzaldehyde C9H10O structure – Flashcards
Flashcard maker : Martha Hill
Contents
| Molecular Formula | C9H10O |
| Average mass | 134.175 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 221.0±0.0 °C at 760 mmHg |
| Flash Point | 87.5±5.0 °C |
| Molar Refractivity | 42.7±0.3 cm3 |
| Polarizability | 16.9±0.5 10-24cm3 |
| Surface Tension | 36.1±3.0 dyne/cm |
| Molar Volume | 133.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 221.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.7±3.0 kJ/mol |
| Flash Point: | 87.5±5.0 °C |
| Index of Refraction: | 1.551 |
| Molar Refractivity: | 42.7±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.56 |
| ACD/LogD (pH 5.5): | 2.76 |
| ACD/BCF (pH 5.5): | 73.32 |
| ACD/KOC (pH 5.5): | 752.86 |
| ACD/LogD (pH 7.4): | 2.76 |
| ACD/BCF (pH 7.4): | 73.32 |
| ACD/KOC (pH 7.4): | 752.86 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 16.9±0.5 10-24cm3 |
| Surface Tension: | 36.1±3.0 dyne/cm |
| Molar Volume: | 133.6±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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 220.88 (Adapted Stein & Brown method) Melting Pt (deg C): 13.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.125 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 356.1 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 576.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-005 atm-m3/mole Group Method: 3.22E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.197E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -3.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0776 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7753 (weeks ) Biowin4 (Primary Survey Model) : 3.7137 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8319 Biowin6 (MITI Non-Linear Model): 0.9146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0712 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): 15.6 Pa (0.117 mm Hg) Log Koa (Koawin est ): 5.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E-007 Octanol/air (Koa) model: 2.31E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.95E-006 Mackay model : 1.54E-005 Octanol/air (Koa) model: 1.85E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.8903 E-12 cm3/molecule-sec Half-Life = 0.448 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.373 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.12E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 85.7 Log Koc: 1.933 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 = 1.460 (BCF = 28.82) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 3.22E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 22.24 hours Half-Life from Model Lake : 339.8 hours (14.16 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.15 percent Total to Air: 1.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.14 10.7 1000 Water 24.6 360 1000 Soil 73.9 720 1000 Sediment 0.286 3.24e+003 0 Persistence Time: 439 hr
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