octisalate C15H22O3 structure – Flashcards
Flashcard maker : Ann Ricker
Contents
| Molecular Formula | C15H22O3 |
| Average mass | 250.333 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 331.5±15.0 °C at 760 mmHg |
| Flash Point | 127.7±13.2 °C |
| Molar Refractivity | 72.3±0.3 cm3 |
| Polarizability | 28.7±0.5 10-24cm3 |
| Surface Tension | 38.8±3.0 dyne/cm |
| Molar Volume | 241.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental 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: | 331.5±15.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.7±3.0 kJ/mol |
| Flash Point: | 127.7±13.2 °C |
| Index of Refraction: | 1.510 |
| Molar Refractivity: | 72.3±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.77 |
| ACD/LogD (pH 5.5): | 5.37 |
| ACD/BCF (pH 5.5): | 7064.11 |
| ACD/KOC (pH 5.5): | 19790.48 |
| ACD/LogD (pH 7.4): | 5.29 |
| ACD/BCF (pH 7.4): | 5966.62 |
| ACD/KOC (pH 7.4): | 16715.81 |
| Polar Surface Area: | 47 Å2 |
| Polarizability: | 28.7±0.5 10-24cm3 |
| Surface Tension: | 38.8±3.0 dyne/cm |
| Molar Volume: | 241.7±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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.94 (Adapted Stein & Brown method) Melting Pt (deg C): 108.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.13E-006 (Modified Grain method) BP (exp database): 189-190 @ 21 mm Hg deg C Subcooled liquid VP: 4.75E-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): 0.7171 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0409 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-005 atm-m3/mole Group Method: 2.87E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.275E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -2.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0268 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1409 (weeks ) Biowin4 (Primary Survey Model) : 4.0243 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6054 Biowin6 (MITI Non-Linear Model): 0.6900 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1942 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): 0.00633 Pa (4.75E-005 mm Hg) Log Koa (Koawin est ): 8.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000474 Octanol/air (Koa) model: 0.00017 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0168 Mackay model : 0.0365 Octanol/air (Koa) model: 0.0134 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.8201 E-12 cm3/molecule-sec Half-Life = 0.490 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.882 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0267 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8562 Log Koc: 3.933 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.058E-002 L/mol-sec Kb Half-Life at pH 8: 1.067 years Kb Half-Life at pH 7: 10.671 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.895 (BCF = 7856) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 3.3E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 29.69 hours (1.237 days) Half-Life from Model Lake : 456.5 hours (19.02 days) Removal In Wastewater Treatment: Total removal: 92.03 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.22 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.538 11.8 1000 Water 7.7 360 1000 Soil 38 720 1000 Sediment 53.8 3.24e+003 0 Persistence Time: 919 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
