1,8-Dichloronaphthalene C10H6Cl2 structure – Flashcards
Flashcard maker : Jacob Herring
| Molecular Formula | C10H6Cl2 |
| Average mass | 197.061 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 296.8±13.0 °C at 760 mmHg |
| Flash Point | 140.5±13.4 °C |
| Molar Refractivity | 53.9±0.3 cm3 |
| Polarizability | 21.4±0.5 10-24cm3 |
| Surface Tension | 45.4±3.0 dyne/cm |
| Molar Volume | 147.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 296.8±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.5±3.0 kJ/mol |
| Flash Point: | 140.5±13.4 °C |
| Index of Refraction: | 1.652 |
| Molar Refractivity: | 53.9±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.26 |
| ACD/LogD (pH 5.5): | 4.49 |
| ACD/BCF (pH 5.5): | 1534.97 |
| ACD/KOC (pH 5.5): | 6640.63 |
| ACD/LogD (pH 7.4): | 4.49 |
| ACD/BCF (pH 7.4): | 1534.97 |
| ACD/KOC (pH 7.4): | 6640.63 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 21.4±0.5 10-24cm3 |
| Surface Tension: | 45.4±3.0 dyne/cm |
| Molar Volume: | 147.5±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) = 4.46 Log Kow (Exper. database match) = 4.67 Exper. Ref: Opperhuizen,A (1987) Log Kow (Exper. database match) = 4.30 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 286.30 (Adapted Stein & Brown method) Melting Pt (deg C): 63.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000975 (Modified Grain method) MP (exp database): 89 deg C Subcooled liquid VP: 0.00403 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): 9.633 log Kow used: 4.30 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.379 mg/L (25 deg C) Exper. Ref: OPPERHUIZEN,A ET AL (1987) Water Sol (Exper. database match) = 0.315 mg/L (25 deg C) Exper. Ref: OPPERHUIZEN,A ET AL (1985) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.473 mg/L Wat Sol (Exper. database match) = 0.38 Exper. Ref: OPPERHUIZEN,A ET AL (1987) Wat Sol (Exper. database match) = 0.32 Exper. Ref: OPPERHUIZEN,A ET AL (1985) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-004 atm-m3/mole Group Method: 2.68E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.625E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (exp database) Log Kaw used: -1.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.228 Log Koa (experimental database): 6.650 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2889 Biowin2 (Non-Linear Model) : 0.0214 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3505 (weeks-months) Biowin4 (Primary Survey Model) : 3.2327 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1875 Biowin6 (MITI Non-Linear Model): 0.0531 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5410 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): 0.537 Pa (0.00403 mm Hg) Log Koa (Exp database): 6.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.58E-006 Octanol/air (Koa) model: 1.1E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000202 Mackay model : 0.000446 Octanol/air (Koa) model: 8.77E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.4364 E-12 cm3/molecule-sec Half-Life = 2.411 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.931 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000324 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5022 Log Koc: 3.701 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 = 3.231 (BCF = 1702) log Kow used: 4.30 (expkow database) Volatilization from Water: Henry LC: 0.000268 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.499 hours Half-Life from Model Lake : 166.8 hours (6.95 days) Removal In Wastewater Treatment: Total removal: 49.71 percent Total biodegradation: 0.41 percent Total sludge adsorption: 43.25 percent Total to Air: 6.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.08 57.9 1000 Water 10.6 900 1000 Soil 82.4 1.8e+003 1000 Sediment 5 8.1e+003 0 Persistence Time: 1.03e+003 hr
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