4-Methoxybiphenyl C13H12O structure – Flashcards
Flashcard maker : Ethan Carter
Contents
| Molecular Formula | C13H12O |
| Average mass | 184.234 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 300.0±19.0 °C at 760 mmHg |
| Flash Point | 116.6±10.8 °C |
| Molar Refractivity | 57.5±0.3 cm3 |
| Polarizability | 22.8±0.5 10-24cm3 |
| Surface Tension | 35.8±3.0 dyne/cm |
| Molar Volume | 178.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- 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: | 300.0±19.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.8±3.0 kJ/mol |
| Flash Point: | 116.6±10.8 °C |
| Index of Refraction: | 1.557 |
| Molar Refractivity: | 57.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.79 |
| ACD/LogD (pH 5.5): | 3.96 |
| ACD/BCF (pH 5.5): | 599.37 |
| ACD/KOC (pH 5.5): | 3387.47 |
| ACD/LogD (pH 7.4): | 3.96 |
| ACD/BCF (pH 7.4): | 599.37 |
| ACD/KOC (pH 7.4): | 3387.47 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 22.8±0.5 10-24cm3 |
| Surface Tension: | 35.8±3.0 dyne/cm |
| Molar Volume: | 178.7±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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.85 (Adapted Stein & Brown method) Melting Pt (deg C): 57.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000376 (Modified Grain method) MP (exp database): 90 deg C BP (exp database): 157 @ 10 mm Hg deg C Subcooled liquid VP: 0.00159 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): 27.7 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6062 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-005 atm-m3/mole Group Method: 3.46E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.291E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -2.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9198 Biowin2 (Non-Linear Model) : 0.9883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7559 (weeks ) Biowin4 (Primary Survey Model) : 3.6639 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4336 Biowin6 (MITI Non-Linear Model): 0.4086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2938 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): 0.212 Pa (0.00159 mm Hg) Log Koa (Koawin est ): 6.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-005 Octanol/air (Koa) model: 1.69E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000511 Mackay model : 0.00113 Octanol/air (Koa) model: 0.000136 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.5794 E-12 cm3/molecule-sec Half-Life = 0.546 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.555 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000821 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4449 Log Koc: 3.648 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 = 2.255 (BCF = 180) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 0.000346 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.682 hours Half-Life from Model Lake : 154 hours (6.416 days) Removal In Wastewater Treatment: Total removal: 32.61 percent Total biodegradation: 0.24 percent Total sludge adsorption: 21.79 percent Total to Air: 10.58 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.67 13.1 1000 Water 17.8 360 1000 Soil 78.9 720 1000 Sediment 1.61 3.24e+003 0 Persistence Time: 428 hr
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