5-AZAPHENANTHRENE C13H9N structure – Flashcards
Flashcard maker : Suzette Hendon
Contents
| Molecular Formula | C13H9N |
| Average mass | 179.217 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 340.8±0.0 °C at 760 mmHg |
| Flash Point | 155.9±11.9 °C |
| Molar Refractivity | 60.0±0.3 cm3 |
| Polarizability | 23.8±0.5 10-24cm3 |
| Surface Tension | 54.0±3.0 dyne/cm |
| Molar Volume | 150.9±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 340.8±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 56.1±3.0 kJ/mol |
| Flash Point: | 155.9±11.9 °C |
| Index of Refraction: | 1.727 |
| Molar Refractivity: | 60.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.32 |
| ACD/LogD (pH 5.5): | 3.19 |
| ACD/BCF (pH 5.5): | 155.91 |
| ACD/KOC (pH 5.5): | 1272.16 |
| ACD/LogD (pH 7.4): | 3.22 |
| ACD/BCF (pH 7.4): | 164.53 |
| ACD/KOC (pH 7.4): | 1342.51 |
| Polar Surface Area: | 13 Å2 |
| Polarizability: | 23.8±0.5 10-24cm3 |
| Surface Tension: | 54.0±3.0 dyne/cm |
| Molar Volume: | 150.9±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) = 3.32 Log Kow (Exper. database match) = 3.43 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = 3.43 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.25 (Adapted Stein & Brown method) Melting Pt (deg C): 100.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000136 (Modified Grain method) MP (exp database): 52 deg C BP (exp database): 339 deg C VP (exp database): 2.18E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.000403 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): 5.075 log Kow used: 3.43 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 78.7 mg/L (25 deg C) Exper. Ref: PEARLMAN,RS ET AL (1984) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 176.02 mg/L Wat Sol (Exper. database match) = 78.70 Exper. Ref: PEARLMAN,RS ET AL (1984) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.72E-008 atm-m3/mole Group Method: 1.07E-007 atm-m3/mole Exper Database: 1.73E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.319E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (exp database) Log Kaw used: -5.150 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.580 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6622 Biowin2 (Non-Linear Model) : 0.6139 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8031 (weeks ) Biowin4 (Primary Survey Model) : 3.5892 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2529 Biowin6 (MITI Non-Linear Model): 0.1726 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0228 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): 0.0537 Pa (0.000403 mm Hg) Log Koa (Koawin est ): 8.580 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.58E-005 Octanol/air (Koa) model: 9.33E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00201 Mackay model : 0.00445 Octanol/air (Koa) model: 0.00741 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.0000 E-12 cm3/molecule-sec Half-Life = 1.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.261 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00323 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.083E+004 Log Koc: 4.319 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 = 1.941 (BCF = 87.32) log Kow used: 3.43 (expkow database) Volatilization from Water: Henry LC: 1.73E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4532 hours (188.8 days) Half-Life from Model Lake : 4.955E+004 hours (2065 days) Removal In Wastewater Treatment: Total removal: 11.54 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.18 28.5 1000 Water 21 360 1000 Soil 77 720 1000 Sediment 0.81 3.24e+003 0 Persistence Time: 567 hr
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