1,8-Dimethylnaphthalene C12H12 structure – Flashcards
Flashcard maker : Maisie Clarke
Contents
| Molecular Formula | C12H12 |
| Average mass | 156.224 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 270.6±10.0 °C at 760 mmHg |
| Flash Point | 115.3±9.7 °C |
| Molar Refractivity | 53.7±0.3 cm3 |
| Polarizability | 21.3±0.5 10-24cm3 |
| Surface Tension | 37.5±3.0 dyne/cm |
| Molar Volume | 156.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 270.6±10.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.8±0.8 kJ/mol |
| Flash Point: | 115.3±9.7 °C |
| Index of Refraction: | 1.605 |
| Molar Refractivity: | 53.7±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.37 |
| ACD/LogD (pH 5.5): | 4.36 |
| ACD/BCF (pH 5.5): | 1203.60 |
| ACD/KOC (pH 5.5): | 5579.66 |
| ACD/LogD (pH 7.4): | 4.36 |
| ACD/BCF (pH 7.4): | 1203.60 |
| ACD/KOC (pH 7.4): | 5579.66 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 21.3±0.5 10-24cm3 |
| Surface Tension: | 37.5±3.0 dyne/cm |
| Molar Volume: | 156.1±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) = 4.26 Log Kow (Exper. database match) = 4.26 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = 4.38 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.66 (Adapted Stein & Brown method) Melting Pt (deg C): 39.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0035 (Modified Grain method) MP (exp database): 82 deg C BP (exp database): 265 deg C VP (exp database): 5.00E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.0183 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): 12.94 log Kow used: 4.38 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.74 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2212 mg/L Wat Sol (Exper. database match) = 2.74 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 : 6.41E-004 atm-m3/mole Group Method: 4.25E-004 atm-m3/mole Exper Database: 3.50E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.560E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (exp database) Log Kaw used: -1.844 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7825 Biowin2 (Non-Linear Model) : 0.8748 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7042 (weeks-months) Biowin4 (Primary Survey Model) : 3.4853 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3796 Biowin6 (MITI Non-Linear Model): 0.3432 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4800 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1526 BioHC Half-Life (days) : 14.2117 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.44 Pa (0.0183 mm Hg) Log Koa (Koawin est ): 6.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E-006 Octanol/air (Koa) model: 4.11E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.44E-005 Mackay model : 9.84E-005 Octanol/air (Koa) model: 3.29E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.3968 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.850 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.14E-005 (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 = 2.673 (BCF = 470.5) log Kow used: 4.38 (expkow database) Volatilization from Water: Henry LC: 0.00035 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.366 hours Half-Life from Model Lake : 141.5 hours (5.897 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.44 percent Total sludge adsorption: 47.12 percent Total to Air: 6.88 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.243 3.7 1000 Water 10.1 900 1000 Soil 83.9 1.8e+003 1000 Sediment 5.75 8.1e+003 0 Persistence Time: 1.01e+003 hr
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