Phenyl benzoate C13H10O2 structure – Flashcards
Flashcard maker : Matthew Carle
Contents
| Molecular Formula | C13H10O2 |
| Average mass | 198.217 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 314.0±11.0 °C at 760 mmHg |
| Flash Point | 128.9±16.7 °C |
| Molar Refractivity | 57.9±0.3 cm3 |
| Polarizability | 23.0±0.5 10-24cm3 |
| Surface Tension | 43.8±3.0 dyne/cm |
| Molar Volume | 172.9±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 314.0±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.5±3.0 kJ/mol |
| Flash Point: | 128.9±16.7 °C |
| Index of Refraction: | 1.585 |
| Molar Refractivity: | 57.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.59 |
| ACD/LogD (pH 5.5): | 3.65 |
| ACD/BCF (pH 5.5): | 347.78 |
| ACD/KOC (pH 5.5): | 2294.41 |
| ACD/LogD (pH 7.4): | 3.65 |
| ACD/BCF (pH 7.4): | 347.78 |
| ACD/KOC (pH 7.4): | 2294.41 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 23.0±0.5 10-24cm3 |
| Surface Tension: | 43.8±3.0 dyne/cm |
| Molar Volume: | 172.9±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) = 3.04 Log Kow (Exper. database match) = 3.59 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.90 (Adapted Stein & Brown method) Melting Pt (deg C): 61.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000341 (Modified Grain method) MP (exp database): 71 deg C BP (exp database): 314 deg C VP (exp database): 1.70E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.00485 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 38.39 log Kow used: 3.59 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.329 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.317E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (exp database) Log Kaw used: -3.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0835 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9454 (weeks ) Biowin4 (Primary Survey Model) : 3.8005 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5483 Biowin6 (MITI Non-Linear Model): 0.6108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4900 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): 0.647 Pa (0.00485 mm Hg) Log Koa (Koawin est ): 6.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.64E-006 Octanol/air (Koa) model: 1.82E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000168 Mackay model : 0.000371 Octanol/air (Koa) model: 0.000146 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7884 E-12 cm3/molecule-sec Half-Life = 2.823 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.880 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000269 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1691 Log Koc: 3.228 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 = 2.064 (BCF = 116) log Kow used: 3.59 (expkow database) Volatilization from Water: Henry LC: 1.28E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 65.84 hours (2.743 days) Half-Life from Model Lake : 836.3 hours (34.84 days) Removal In Wastewater Treatment: Total removal: 15.80 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.00 percent Total to Air: 0.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.45 67.8 1000 Water 23.3 360 1000 Soil 72 720 1000 Sediment 1.24 3.24e+003 0 Persistence Time: 482 hr
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