1,6-Naphthalenediol C10H8O2 structure – Flashcards
Flashcard maker : Kenneth Miller
Contents
| Molecular Formula | C10H8O2 |
| Average mass | 160.169 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 375.4±15.0 °C at 760 mmHg |
| Flash Point | 193.5±15.0 °C |
| Molar Refractivity | 47.9±0.3 cm3 |
| Polarizability | 19.0±0.5 10-24cm3 |
| Surface Tension | 64.4±3.0 dyne/cm |
| Molar Volume | 120.4±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: | 375.4±15.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 64.7±3.0 kJ/mol |
| Flash Point: | 193.5±15.0 °C |
| Index of Refraction: | 1.726 |
| Molar Refractivity: | 47.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.98 |
| ACD/LogD (pH 5.5): | 1.91 |
| ACD/BCF (pH 5.5): | 16.58 |
| ACD/KOC (pH 5.5): | 259.72 |
| ACD/LogD (pH 7.4): | 1.90 |
| ACD/BCF (pH 7.4): | 16.20 |
| ACD/KOC (pH 7.4): | 253.87 |
| Polar Surface Area: | 40 Å2 |
| Polarizability: | 19.0±0.5 10-24cm3 |
| Surface Tension: | 64.4±3.0 dyne/cm |
| Molar Volume: | 120.4±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) = 2.21 Log Kow (Exper. database match) = 1.94 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.94 (Adapted Stein & Brown method) Melting Pt (deg C): 110.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-006 (Modified Grain method) MP (exp database): 138 deg C Subcooled liquid VP: 4.95E-005 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): 5725 log Kow used: 1.94 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7989.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.69E-012 atm-m3/mole Group Method: 5.60E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.325E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (exp database) Log Kaw used: -9.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9029 Biowin2 (Non-Linear Model) : 0.9277 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9580 (weeks ) Biowin4 (Primary Survey Model) : 3.6960 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4134 Biowin6 (MITI Non-Linear Model): 0.4012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4249 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): 0.0066 Pa (4.95E-005 mm Hg) Log Koa (Koawin est ): 11.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000455 Octanol/air (Koa) model: 0.0918 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0162 Mackay model : 0.0351 Octanol/air (Koa) model: 0.88 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): 0.0256 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4920 Log Koc: 3.692 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 = 0.794 (BCF = 6.22) log Kow used: 1.94 (expkow database) Volatilization from Water: Henry LC: 5.6E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.323E+008 hours (5.513E+006 days) Half-Life from Model Lake : 1.443E+009 hours (6.014E+007 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 0.000112 1.28 1000 Water 23.5 360 1000 Soil 76.4 720 1000 Sediment 0.0778 3.24e+003 0 Persistence Time: 703 hr
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