3-Benzoylpropionic acid C10H10O3 structure – Flashcards
Flashcard maker : Pat Coker
Contents
| Molecular Formula | C10H10O3 |
| Average mass | 178.185 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 359.7±25.0 °C at 760 mmHg |
| Flash Point | 185.6±19.7 °C |
| Molar Refractivity | 47.1±0.3 cm3 |
| Polarizability | 18.7±0.5 10-24cm3 |
| Surface Tension | 49.3±3.0 dyne/cm |
| Molar Volume | 148.6±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 359.7±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 63.9±3.0 kJ/mol |
| Flash Point: | 185.6±19.7 °C |
| Index of Refraction: | 1.547 |
| Molar Refractivity: | 47.1±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.29 |
| ACD/LogD (pH 5.5): | 0.22 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 10.80 |
| ACD/LogD (pH 7.4): | -1.59 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 54 Å2 |
| Polarizability: | 18.7±0.5 10-24cm3 |
| Surface Tension: | 49.3±3.0 dyne/cm |
| Molar Volume: | 148.6±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) = 1.42 Log Kow (Exper. database match) = 1.30 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.20 (Adapted Stein & Brown method) Melting Pt (deg C): 98.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.23E-005 (Modified Grain method) MP (exp database): 117-119 deg C Subcooled liquid VP: 0.000507 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): 1.083e+004 log Kow used: 1.30 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24431 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 : 9.69E-011 atm-m3/mole Group Method: 1.51E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.349E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.30 (exp database) Log Kaw used: -8.402 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.702 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8703 Biowin2 (Non-Linear Model) : 0.9218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1695 (weeks ) Biowin4 (Primary Survey Model) : 3.9589 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6209 Biowin6 (MITI Non-Linear Model): 0.6920 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4240 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): 0.0676 Pa (0.000507 mm Hg) Log Koa (Koawin est ): 9.702 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.44E-005 Octanol/air (Koa) model: 0.00124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0016 Mackay model : 0.00354 Octanol/air (Koa) model: 0.09 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.8910 E-12 cm3/molecule-sec Half-Life = 1.816 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.788 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00257 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 1.30 (expkow database) Volatilization from Water: Henry LC: 1.51E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.176E+007 hours (2.157E+006 days) Half-Life from Model Lake : 5.646E+008 hours (2.353E+007 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.000327 43.6 1000 Water 31.6 360 1000 Soil 68.3 720 1000 Sediment 0.0687 3.24e+003 0 Persistence Time: 632 hr
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