Anthraquinone C14H8O2 structure – Flashcards
Flashcard maker : Kieran Carr
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Solubility:
- Predicted Melting Point:
- Safety:
- Therapeutical Effect:
- Compound Source:
- Retention Index (Kovats):
- Retention Index (Lee):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C14H8O2 |
| Average mass | 208.212 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 377.0±12.0 °C at 760 mmHg |
| Flash Point | 141.4±16.6 °C |
| Molar Refractivity | 58.7±0.3 cm3 |
| Polarizability | 23.3±0.5 10-24cm3 |
| Surface Tension | 55.8±3.0 dyne/cm |
| Molar Volume | 159.1±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: | 377.0±12.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 62.5±3.0 kJ/mol |
| Flash Point: | 141.4±16.6 °C |
| Index of Refraction: | 1.659 |
| Molar Refractivity: | 58.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.38 |
| ACD/LogD (pH 5.5): | 3.42 |
| ACD/BCF (pH 5.5): | 234.65 |
| ACD/KOC (pH 5.5): | 1731.25 |
| ACD/LogD (pH 7.4): | 3.42 |
| ACD/BCF (pH 7.4): | 234.65 |
| ACD/KOC (pH 7.4): | 1731.25 |
| Polar Surface Area: | 34 Å2 |
| Polarizability: | 23.3±0.5 10-24cm3 |
| Surface Tension: | 55.8±3.0 dyne/cm |
| Molar Volume: | 159.1±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) = 3.34 Log Kow (Exper. database match) = 3.39 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.59 (Adapted Stein & Brown method) Melting Pt (deg C): 127.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-008 (Modified Grain method) MP (exp database): 286 deg C BP (exp database): 377 deg C VP (exp database): 1.16E-07 mm Hg at 25 deg C Subcooled liquid VP: 4.42E-005 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): 3.923 log Kow used: 3.39 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.35 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.35 mg/L Wat Sol (Exper. database match) = 1.35 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-009 atm-m3/mole Group Method: Incomplete Exper Database: 2.35E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.675E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (exp database) Log Kaw used: -6.017 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6621 Biowin2 (Non-Linear Model) : 0.2986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6941 (weeks-months) Biowin4 (Primary Survey Model) : 3.5029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3939 Biowin6 (MITI Non-Linear Model): 0.2979 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7111 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): 0.00589 Pa (4.42E-005 mm Hg) Log Koa (Koawin est ): 9.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000509 Octanol/air (Koa) model: 0.000627 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0181 Mackay model : 0.0391 Octanol/air (Koa) model: 0.0477 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4984 E-12 cm3/molecule-sec Half-Life = 7.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 85.659 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0286 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 185.7 Log Koc: 2.269 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 = 1.070 (BCF = 11.76) log Kow used: 3.39 (expkow database) Volatilization from Water: Henry LC: 2.35E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.595E+004 hours (1498 days) Half-Life from Model Lake : 3.923E+005 hours (1.635E+004 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.295 171 1000 Water 12.6 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.706 8.1e+003 0 Persistence Time: 1.67e+003 hr
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