4-Phenylbutanal C10H12O structure – Flashcards
Flashcard maker : Jacob Herring
| Molecular Formula | C10H12O |
| Average mass | 148.202 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 243.3±19.0 °C at 760 mmHg |
| Flash Point | 115.9±13.0 °C |
| Molar Refractivity | 45.3±0.3 cm3 |
| Polarizability | 17.9±0.5 10-24cm3 |
| Surface Tension | 35.5±3.0 dyne/cm |
| Molar Volume | 152.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 243.3±19.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.0±3.0 kJ/mol |
| Flash Point: | 115.9±13.0 °C |
| Index of Refraction: | 1.505 |
| Molar Refractivity: | 45.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.47 |
| ACD/LogD (pH 5.5): | 2.18 |
| ACD/BCF (pH 5.5): | 26.70 |
| ACD/KOC (pH 5.5): | 365.37 |
| ACD/LogD (pH 7.4): | 2.18 |
| ACD/BCF (pH 7.4): | 26.70 |
| ACD/KOC (pH 7.4): | 365.37 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 17.9±0.5 10-24cm3 |
| Surface Tension: | 35.5±3.0 dyne/cm |
| Molar Volume: | 152.6±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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.39 (Adapted Stein & Brown method) Melting Pt (deg C): 11.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0478 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 539.9 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 496.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.65E-006 atm-m3/mole Group Method: 2.50E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.727E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -3.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.924 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1444 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8411 (weeks ) Biowin4 (Primary Survey Model) : 3.7669 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7668 Biowin6 (MITI Non-Linear Model): 0.9110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6299 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): 6.11 Pa (0.0458 mm Hg) Log Koa (Koawin est ): 5.924 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.91E-007 Octanol/air (Koa) model: 2.06E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.77E-005 Mackay model : 3.93E-005 Octanol/air (Koa) model: 1.65E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.0958 E-12 cm3/molecule-sec Half-Life = 0.333 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.999 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.85E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 205 Log Koc: 2.312 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 = 1.244 (BCF = 17.52) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 2.5E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 286.4 hours (11.93 days) Half-Life from Model Lake : 3226 hours (134.4 days) Removal In Wastewater Treatment: Total removal: 3.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.779 8 1000 Water 27.2 360 1000 Soil 71.9 720 1000 Sediment 0.195 3.24e+003 0 Persistence Time: 447 hr
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