Phenyl salicylate C13H10O3 structure – Flashcards
Flashcard maker : Henry Smith
Contents
| Molecular Formula | C13H10O3 |
| Average mass | 214.217 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 306.6±0.0 °C at 760 mmHg |
| Flash Point | 137.3±13.2 °C |
| Molar Refractivity | 59.8±0.3 cm3 |
| Polarizability | 23.7±0.5 10-24cm3 |
| Surface Tension | 51.9±3.0 dyne/cm |
| Molar Volume | 171.3±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 306.6±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 56.9±3.0 kJ/mol |
| Flash Point: | 137.3±13.2 °C |
| Index of Refraction: | 1.615 |
| Molar Refractivity: | 59.8±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.55 |
| ACD/LogD (pH 5.5): | 3.73 |
| ACD/BCF (pH 5.5): | 404.50 |
| ACD/KOC (pH 5.5): | 2555.98 |
| ACD/LogD (pH 7.4): | 3.71 |
| ACD/BCF (pH 7.4): | 385.92 |
| ACD/KOC (pH 7.4): | 2438.59 |
| Polar Surface Area: | 47 Å2 |
| Polarizability: | 23.7±0.5 10-24cm3 |
| Surface Tension: | 51.9±3.0 dyne/cm |
| Molar Volume: | 171.3±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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.19 (Adapted Stein & Brown method) Melting Pt (deg C): 107.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-006 (Modified Grain method) MP (exp database): 130.5 deg C BP (exp database): 173 @ 12 mm Hg deg C Subcooled liquid VP: 5.27E-005 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): 76.7 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 150 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.69 mg/L Wat Sol (Exper. database match) = 150.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.702E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -4.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0636 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9444 (weeks ) Biowin4 (Primary Survey Model) : 3.8122 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5568 Biowin6 (MITI Non-Linear Model): 0.5884 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4480 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): 0.00703 Pa (5.27E-005 mm Hg) Log Koa (Koawin est ): 7.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000427 Octanol/air (Koa) model: 2.36E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0152 Mackay model : 0.033 Octanol/air (Koa) model: 0.00188 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.5318 E-12 cm3/molecule-sec Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.945 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2796 Log Koc: 3.446 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.080E-001 L/mol-sec Kb Half-Life at pH 8: 19.660 days Kb Half-Life at pH 7: 196.599 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.242 (BCF = 174.4) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 1.68E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 511.6 hours (21.32 days) Half-Life from Model Lake : 5703 hours (237.6 days) Removal In Wastewater Treatment: Total removal: 22.64 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.30 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.695 7.89 1000 Water 23.8 360 1000 Soil 73.5 720 1000 Sediment 2.05 3.24e+003 0 Persistence Time: 479 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
