1,4-Naphthoquinone C10H6O2 structure – Flashcards
Flashcard maker : Marie Florence
Contents
| Molecular Formula | C10H6O2 |
| Average mass | 158.153 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 297.9±40.0 °C at 760 mmHg |
| Flash Point | 111.2±24.3 °C |
| Molar Refractivity | 42.9±0.3 cm3 |
| Polarizability | 17.0±0.5 10-24cm3 |
| Surface Tension | 52.9±3.0 dyne/cm |
| Molar Volume | 122.6±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: | 297.9±40.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.8±3.0 kJ/mol |
| Flash Point: | 111.2±24.3 °C |
| Index of Refraction: | 1.617 |
| Molar Refractivity: | 42.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.79 |
| ACD/LogD (pH 5.5): | 1.70 |
| ACD/BCF (pH 5.5): | 11.51 |
| ACD/KOC (pH 5.5): | 200.03 |
| ACD/LogD (pH 7.4): | 1.70 |
| ACD/BCF (pH 7.4): | 11.51 |
| ACD/KOC (pH 7.4): | 200.03 |
| Polar Surface Area: | 34 Å2 |
| Polarizability: | 17.0±0.5 10-24cm3 |
| Surface Tension: | 52.9±3.0 dyne/cm |
| Molar Volume: | 122.6±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) = 1.66 Log Kow (Exper. database match) = 1.71 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.23 (Adapted Stein & Brown method) Melting Pt (deg C): 82.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000169 (Modified Grain method) MP (exp database): 128.5 deg C Subcooled liquid VP: 0.00183 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): 2417 log Kow used: 1.71 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 307.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.455E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (exp database) Log Kaw used: -7.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6859 Biowin2 (Non-Linear Model) : 0.4643 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8047 (weeks ) Biowin4 (Primary Survey Model) : 3.5751 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5223 Biowin6 (MITI Non-Linear Model): 0.5410 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4765 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): 0.244 Pa (0.00183 mm Hg) Log Koa (Koawin est ): 8.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E-005 Octanol/air (Koa) model: 0.000156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000444 Mackay model : 0.000983 Octanol/air (Koa) model: 0.0124 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0052 E-12 cm3/molecule-sec Half-Life = 3.559 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 42.710 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000713 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.05 Log Koc: 1.206 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 = -0.223 (BCF = 0.598) log Kow used: 1.71 (expkow database) Volatilization from Water: Henry LC: 1.97E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.738E+005 hours (1.557E+004 days) Half-Life from Model Lake : 4.078E+006 hours (1.699E+005 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.0394 54.2 1000 Water 26.4 360 1000 Soil 73.4 720 1000 Sediment 0.0717 3.24e+003 0 Persistence Time: 671 hr
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