4-(4-Phenylbutoxy)benzoic acid C17H18O3 structure – Flashcards
Flashcard maker : Martha Hill
Contents
| Molecular Formula | C17H18O3 |
| Average mass | 270.323 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 454.3±28.0 °C at 760 mmHg |
| Flash Point | 166.7±17.5 °C |
| Molar Refractivity | 78.2±0.3 cm3 |
| Polarizability | 31.0±0.5 10-24cm3 |
| Surface Tension | 46.7±3.0 dyne/cm |
| Molar Volume | 236.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 454.3±28.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 75.2±3.0 kJ/mol |
| Flash Point: | 166.7±17.5 °C |
| Index of Refraction: | 1.577 |
| Molar Refractivity: | 78.2±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.01 |
| ACD/LogD (pH 5.5): | 3.64 |
| ACD/BCF (pH 5.5): | 192.97 |
| ACD/KOC (pH 5.5): | 750.97 |
| ACD/LogD (pH 7.4): | 1.98 |
| ACD/BCF (pH 7.4): | 4.21 |
| ACD/KOC (pH 7.4): | 16.39 |
| Polar Surface Area: | 47 Å2 |
| Polarizability: | 31.0±0.5 10-24cm3 |
| Surface Tension: | 46.7±3.0 dyne/cm |
| Molar Volume: | 236.2±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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.55 (Adapted Stein & Brown method) Melting Pt (deg C): 152.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-007 (Modified Grain method) Subcooled liquid VP: 4.35E-006 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): 0.7471 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13969 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-009 atm-m3/mole Group Method: 2.08E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.033E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -7.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1104 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5787 (weeks-months) Biowin4 (Primary Survey Model) : 3.4789 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6466 Biowin6 (MITI Non-Linear Model): 0.6758 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5952 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): 0.00058 Pa (4.35E-006 mm Hg) Log Koa (Koawin est ): 12.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00517 Octanol/air (Koa) model: 0.685 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.157 Mackay model : 0.293 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.9179 E-12 cm3/molecule-sec Half-Life = 0.397 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.768 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2603 Log Koc: 3.416 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 = 0.750 (BCF = 5.623) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 2.08E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.628E+005 hours (1.928E+004 days) Half-Life from Model Lake : 5.049E+006 hours (2.104E+005 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0138 9.54 1000 Water 7.58 900 1000 Soil 69 1.8e+003 1000 Sediment 23.4 8.1e+003 0 Persistence Time: 2.29e+003 hr
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