hydrobenzoin C14H14O2 structure – Flashcards
Flashcard maker : Claire Scott
| Molecular Formula | C14H14O2 |
| Average mass | 214.260 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 373.0±37.0 °C at 760 mmHg |
| Flash Point | 179.8±21.1 °C |
| Molar Refractivity | 63.4±0.3 cm3 |
| Polarizability | 25.1±0.5 10-24cm3 |
| Surface Tension | 54.1±3.0 dyne/cm |
| Molar Volume | 179.5±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: | 373.0±37.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 65.4±3.0 kJ/mol |
| Flash Point: | 179.8±21.1 °C |
| Index of Refraction: | 1.624 |
| Molar Refractivity: | 63.4±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.86 |
| ACD/LogD (pH 5.5): | 1.82 |
| ACD/BCF (pH 5.5): | 14.23 |
| ACD/KOC (pH 5.5): | 232.84 |
| ACD/LogD (pH 7.4): | 1.82 |
| ACD/BCF (pH 7.4): | 14.23 |
| ACD/KOC (pH 7.4): | 232.84 |
| Polar Surface Area: | 40 Å2 |
| Polarizability: | 25.1±0.5 10-24cm3 |
| Surface Tension: | 54.1±3.0 dyne/cm |
| Molar Volume: | 179.5±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) = 2.07 Log Kow (Exper. database match) = 1.91 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = 1.91 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.27 (Adapted Stein & Brown method) Melting Pt (deg C): 107.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-007 (Modified Grain method) MP (exp database): 122.5 deg C BP (exp database): > 300 deg C Subcooled liquid VP: 1.32E-006 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): 862.9 log Kow used: 1.91 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2500 mg/L (15 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 2500 mg/L (20 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1936.7 mg/L Wat Sol (Exper. database match) = 2500.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 2500.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.52E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.640E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (exp database) Log Kaw used: -7.458 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.368 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2192 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0896 (weeks ) Biowin4 (Primary Survey Model) : 3.8073 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4596 Biowin6 (MITI Non-Linear Model): 0.5186 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6498 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000176 Pa (1.32E-006 mm Hg) Log Koa (Koawin est ): 9.368 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.017 Octanol/air (Koa) model: 0.000573 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.381 Mackay model : 0.577 Octanol/air (Koa) model: 0.0438 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.2353 E-12 cm3/molecule-sec Half-Life = 0.408 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.892 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 53.18 Log Koc: 1.726 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 = 0.121 (BCF = 1.32) log Kow used: 1.91 (expkow database) Volatilization from Water: Henry LC: 8.52E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.006E+006 hours (4.191E+004 days) Half-Life from Model Lake : 1.097E+007 hours (4.572E+005 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.0313 9.78 1000 Water 24.1 360 1000 Soil 75.8 720 1000 Sediment 0.0775 3.24e+003 0 Persistence Time: 685 hr
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