4′-Methyl-4-biphenylcarbaldehyde C14H12O structure – Flashcards
Flashcard maker : Ray Collins
| Molecular Formula | C14H12O |
| Average mass | 196.245 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 338.3±21.0 °C at 760 mmHg |
| Flash Point | 184.7±8.3 °C |
| Molar Refractivity | 62.4±0.3 cm3 |
| Polarizability | 24.7±0.5 10-24cm3 |
| Surface Tension | 41.4±3.0 dyne/cm |
| Molar Volume | 182.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 338.3±21.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 58.2±3.0 kJ/mol |
| Flash Point: | 184.7±8.3 °C |
| Index of Refraction: | 1.599 |
| Molar Refractivity: | 62.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.75 |
| ACD/LogD (pH 5.5): | 3.99 |
| ACD/BCF (pH 5.5): | 638.95 |
| ACD/KOC (pH 5.5): | 3546.15 |
| ACD/LogD (pH 7.4): | 3.99 |
| ACD/BCF (pH 7.4): | 638.95 |
| ACD/KOC (pH 7.4): | 3546.15 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 24.7±0.5 10-24cm3 |
| Surface Tension: | 41.4±3.0 dyne/cm |
| Molar Volume: | 182.7±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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.09 (Adapted Stein & Brown method) Melting Pt (deg C): 88.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.5E-005 (Modified Grain method) Subcooled liquid VP: 0.000266 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): 16.82 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.672 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-006 atm-m3/mole Group Method: 2.39E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.979E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -4.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9934 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7130 (weeks-months) Biowin4 (Primary Survey Model) : 3.6927 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6469 Biowin6 (MITI Non-Linear Model): 0.7052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1766 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): 0.0355 Pa (0.000266 mm Hg) Log Koa (Koawin est ): 8.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46E-005 Octanol/air (Koa) model: 5.52E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00305 Mackay model : 0.00672 Octanol/air (Koa) model: 0.0044 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.2819 E-12 cm3/molecule-sec Half-Life = 0.480 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.760 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1999 Log Koc: 3.301 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 = 2.397 (BCF = 249.2) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 2.39E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 344.6 hours (14.36 days) Half-Life from Model Lake : 3877 hours (161.5 days) Removal In Wastewater Treatment: Total removal: 31.06 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.64 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 0.424 11.5 1000 Water 16.8 900 1000 Soil 78.7 1.8e+003 1000 Sediment 4.15 8.1e+003 0 Persistence Time: 1.11e+003 hr
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