3-Ethoxybenzoic acid C9H10O3 structure – Flashcards
Flashcard maker : Malcolm Bright
| Molecular Formula | C9H10O3 |
| Average mass | 166.174 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 305.6±15.0 °C at 760 mmHg |
| Flash Point | 124.1±13.9 °C |
| Molar Refractivity | 44.5±0.3 cm3 |
| Polarizability | 17.6±0.5 10-24cm3 |
| Surface Tension | 43.5±3.0 dyne/cm |
| Molar Volume | 142.5±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 305.6±15.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 57.7±3.0 kJ/mol |
| Flash Point: | 124.1±13.9 °C |
| Index of Refraction: | 1.537 |
| Molar Refractivity: | 44.5±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.55 |
| ACD/LogD (pH 5.5): | 0.79 |
| ACD/BCF (pH 5.5): | 1.08 |
| ACD/KOC (pH 5.5): | 14.65 |
| ACD/LogD (pH 7.4): | -0.72 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 47 Å2 |
| Polarizability: | 17.6±0.5 10-24cm3 |
| Surface Tension: | 43.5±3.0 dyne/cm |
| Molar Volume: | 142.5±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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.57 (Adapted Stein & Brown method) Melting Pt (deg C): 87.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000157 (Modified Grain method) MP (exp database): 137 deg C Subcooled liquid VP: 0.00211 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): 521.9 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 277.27 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 : 8.52E-009 atm-m3/mole Group Method: 4.99E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.578E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -6.458 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9772 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8617 (weeks ) Biowin4 (Primary Survey Model) : 3.6929 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8727 Biowin6 (MITI Non-Linear Model): 0.9187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8444 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): 0.281 Pa (0.00211 mm Hg) Log Koa (Koawin est ): 8.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-005 Octanol/air (Koa) model: 0.000199 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000385 Mackay model : 0.000852 Octanol/air (Koa) model: 0.0156 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.5599 E-12 cm3/molecule-sec Half-Life = 0.852 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.219 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000619 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.03 Log Koc: 1.279 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 = 0.500 (BCF = 3.162) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 4.99E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.513E+004 hours (630.3 days) Half-Life from Model Lake : 1.651E+005 hours (6880 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 0.579 20.4 1000 Water 21.9 360 1000 Soil 77.4 720 1000 Sediment 0.141 3.24e+003 0 Persistence Time: 610 hr
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