Benzoresorcinol C13H10O3 structure – Flashcards
Flashcard maker : Ken Ericksen
Contents
| Molecular Formula | C13H10O3 |
| Average mass | 214.217 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 409.0±14.0 °C at 760 mmHg |
| Flash Point | 215.3±16.6 °C |
| Molar Refractivity | 59.8±0.3 cm3 |
| Polarizability | 23.7±0.5 10-24cm3 |
| Surface Tension | 59.7±3.0 dyne/cm |
| Molar Volume | 164.4±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 409.0±14.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 68.7±3.0 kJ/mol |
| Flash Point: | 215.3±16.6 °C |
| Index of Refraction: | 1.648 |
| Molar Refractivity: | 59.8±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.17 |
| ACD/LogD (pH 5.5): | 3.40 |
| ACD/BCF (pH 5.5): | 225.24 |
| ACD/KOC (pH 5.5): | 1676.81 |
| ACD/LogD (pH 7.4): | 3.16 |
| ACD/BCF (pH 7.4): | 129.50 |
| ACD/KOC (pH 7.4): | 964.10 |
| Polar Surface Area: | 58 Å2 |
| Polarizability: | 23.7±0.5 10-24cm3 |
| Surface Tension: | 59.7±3.0 dyne/cm |
| Molar Volume: | 164.4±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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.59 (Adapted Stein & Brown method) Melting Pt (deg C): 141.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-007 (Modified Grain method) MP (exp database): 144 deg C Subcooled liquid VP: 2.27E-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): 413.4 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26456 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.614E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -8.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0121 Biowin2 (Non-Linear Model) : 0.9581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8381 (weeks ) Biowin4 (Primary Survey Model) : 3.6007 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3868 Biowin6 (MITI Non-Linear Model): 0.2917 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0604 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): 0.000303 Pa (2.27E-006 mm Hg) Log Koa (Koawin est ): 11.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00991 Octanol/air (Koa) model: 0.207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.264 Mackay model : 0.442 Octanol/air (Koa) model: 0.943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2885 Log Koc: 3.460 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 = 0.742 (BCF = 5.521) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 2.65E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.234E+007 hours (1.347E+006 days) Half-Life from Model Lake : 3.528E+008 hours (1.47E+007 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 0.000672 1.28 1000 Water 17 360 1000 Soil 82.7 720 1000 Sediment 0.264 3.24e+003 0 Persistence Time: 770 hr
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