1-HYDROXYANTHRAQUINONE C14H8O3 structure – Flashcards
Flashcard maker : Joan Grant
| Molecular Formula | C14H8O3 |
| Average mass | 224.212 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 414.8±14.0 °C at 760 mmHg |
| Flash Point | 218.8±16.6 °C |
| Molar Refractivity | 60.5±0.3 cm3 |
| Polarizability | 24.0±0.5 10-24cm3 |
| Surface Tension | 66.7±3.0 dyne/cm |
| Molar Volume | 157.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 414.8±14.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 69.4±3.0 kJ/mol |
| Flash Point: | 218.8±16.6 °C |
| Index of Refraction: | 1.695 |
| Molar Refractivity: | 60.5±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.97 |
| ACD/LogD (pH 5.5): | 3.69 |
| ACD/BCF (pH 5.5): | 373.87 |
| ACD/KOC (pH 5.5): | 2401.16 |
| ACD/LogD (pH 7.4): | 3.26 |
| ACD/BCF (pH 7.4): | 137.63 |
| ACD/KOC (pH 7.4): | 883.90 |
| Polar Surface Area: | 54 Å2 |
| Polarizability: | 24.0±0.5 10-24cm3 |
| Surface Tension: | 66.7±3.0 dyne/cm |
| Molar Volume: | 157.5±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) = 3.64 Log Kow (Exper. database match) = 3.52 Exper. Ref: Brooke,D et al. (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.42 (Adapted Stein & Brown method) Melting Pt (deg C): 160.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-008 (Modified Grain method) MP (exp database): 193.8 deg C VP (exp database): 2.09E-07 mm Hg at 25 deg C Subcooled liquid VP: 9.76E-006 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): 9.512 log Kow used: 3.52 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 8.5 mg/L (25 deg C) Exper. Ref: BAUGHMAN,GL ET AL. (1993) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.323 mg/L Wat Sol (Exper. database match) = 8.50 Exper. Ref: BAUGHMAN,GL ET AL. (1993) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-010 atm-m3/mole Group Method: Incomplete Exper Database: 7.25E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.008E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (exp database) Log Kaw used: -6.528 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7703 Biowin2 (Non-Linear Model) : 0.4570 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7151 (weeks-months) Biowin4 (Primary Survey Model) : 3.5195 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4023 Biowin6 (MITI Non-Linear Model): 0.2787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5350 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): 0.0013 Pa (9.76E-006 mm Hg) Log Koa (Koawin est ): 10.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00231 Octanol/air (Koa) model: 0.00274 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0769 Mackay model : 0.156 Octanol/air (Koa) model: 0.18 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.6948 E-12 cm3/molecule-sec Half-Life = 0.781 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.372 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 307.1 Log Koc: 2.487 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 = 1.170 (BCF = 14.8) log Kow used: 3.52 (expkow database) Volatilization from Water: Henry LC: 7.25E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.209E+005 hours (5039 days) Half-Life from Model Lake : 1.319E+006 hours (5.497E+004 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.0932 18.7 1000 Water 12.5 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.948 8.1e+003 0 Persistence Time: 1.67e+003 hr
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