2-(Propionyloxy)benzoic acid C10H10O4 structure – Flashcards
Flashcard maker : Martha Hill
Molecular Formula | C10H10O4 |
Average mass | 194.184 Da |
Density | 1.2±0.1 g/cm3 |
Boiling Point | 332.7±25.0 °C at 760 mmHg |
Flash Point | 132.1±16.7 °C |
Molar Refractivity | 49.2±0.3 cm3 |
Polarizability | 19.5±0.5 10-24cm3 |
Surface Tension | 47.9±3.0 dyne/cm |
Molar Volume | 156.1±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.2±0.1 g/cm3 |
Boiling Point: | 332.7±25.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
Enthalpy of Vaporization: | 60.7±3.0 kJ/mol |
Flash Point: | 132.1±16.7 °C |
Index of Refraction: | 1.542 |
Molar Refractivity: | 49.2±0.3 cm3 |
#H bond acceptors: | 4 |
#H bond donors: | 1 |
#Freely Rotating Bonds: | 4 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 1.72 |
ACD/LogD (pH 5.5): | -0.72 |
ACD/BCF (pH 5.5): | 1.00 |
ACD/KOC (pH 5.5): | 1.00 |
ACD/LogD (pH 7.4): | -1.42 |
ACD/BCF (pH 7.4): | 1.00 |
ACD/KOC (pH 7.4): | 1.00 |
Polar Surface Area: | 64 Å2 |
Polarizability: | 19.5±0.5 10-24cm3 |
Surface Tension: | 47.9±3.0 dyne/cm |
Molar Volume: | 156.1±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) = 1.62 Log Kow (Exper. database match) = 1.67 Exper. Ref: Daylight (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.10 (Adapted Stein & Brown method) Melting Pt (deg C): 101.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.35E-005 (Modified Grain method) Subcooled liquid VP: 0.000411 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): 1755 log Kow used: 1.67 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3504.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.070E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (exp database) Log Kaw used: -7.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0061 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9981 (weeks ) Biowin4 (Primary Survey Model) : 3.8043 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9378 Biowin6 (MITI Non-Linear Model): 0.9394 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8382 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): 0.0548 Pa (0.000411 mm Hg) Log Koa (Koawin est ): 8.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.47E-005 Octanol/air (Koa) model: 0.000162 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00197 Mackay model : 0.00436 Octanol/air (Koa) model: 0.0128 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.7214 E-12 cm3/molecule-sec Half-Life = 6.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 74.562 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00317 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.52 Log Koc: 1.098 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.102E+000 L/mol-sec Kb Half-Life at pH 8: 7.278 days Kb Half-Life at pH 7: 72.775 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.67 (expkow database) Volatilization from Water: Henry LC: 1.73E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.716E+005 hours (1.965E+004 days) Half-Life from Model Lake : 5.145E+006 hours (2.144E+005 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.035 149 1000 Water 26.9 360 1000 Soil 73 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 669 hr
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