8-Hydroxyquinoline C9H7NO structure – Flashcards
Flashcard maker : Kaiya Hebert
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental LogP:
- Experimental Gravity:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- Target Organs:
- Therapeutical Effect:
- Compound Source:
- Bio Activity:
- Retention Index (Kovats):
- Retention Index (Lee):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C9H7NO |
| Average mass | 145.158 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 267.0±0.0 °C at 760 mmHg |
| Flash Point | 143.1±20.4 °C |
| Molar Refractivity | 44.1±0.3 cm3 |
| Polarizability | 17.5±0.5 10-24cm3 |
| Surface Tension | 59.7±3.0 dyne/cm |
| Molar Volume | 115.2±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: | 267.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.5±3.0 kJ/mol |
| Flash Point: | 143.1±20.4 °C |
| Index of Refraction: | 1.691 |
| Molar Refractivity: | 44.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.87 |
| ACD/LogD (pH 5.5): | 0.82 |
| ACD/BCF (pH 5.5): | 1.32 |
| ACD/KOC (pH 5.5): | 20.31 |
| ACD/LogD (pH 7.4): | 0.86 |
| ACD/BCF (pH 7.4): | 1.46 |
| ACD/KOC (pH 7.4): | 22.45 |
| Polar Surface Area: | 33 Å2 |
| Polarizability: | 17.5±0.5 10-24cm3 |
| Surface Tension: | 59.7±3.0 dyne/cm |
| Molar Volume: | 115.2±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) = 2.02 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = 1.85 Exper. Ref: Austin,RP et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.12 (Adapted Stein & Brown method) Melting Pt (deg C): 81.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-005 (Modified Grain method) MP (exp database): 226 dec deg C BP (exp database): 267 deg C VP (exp database): 1.66E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.161 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): 7965 log Kow used: 1.85 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 556 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 417 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 675.45 mg/L Wat Sol (Exper. database match) = 556.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 417.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.16E-011 atm-m3/mole Group Method: 1.90E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.194E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (exp database) Log Kaw used: -8.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7942 Biowin2 (Non-Linear Model) : 0.8648 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9348 (weeks ) Biowin4 (Primary Survey Model) : 3.6780 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3938 Biowin6 (MITI Non-Linear Model): 0.3880 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3442 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): 21.5 Pa (0.161 mm Hg) Log Koa (Koawin est ): 10.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E-007 Octanol/air (Koa) model: 0.00594 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.05E-006 Mackay model : 1.12E-005 Octanol/air (Koa) model: 0.322 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.4105 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.647 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 8.11E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3038 Log Koc: 3.483 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 = 0.725 (BCF = 5.303) log Kow used: 1.85 (expkow database) Volatilization from Water: Henry LC: 1.9E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.713E+006 hours (1.547E+005 days) Half-Life from Model Lake : 4.05E+007 hours (1.688E+006 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.00368 1.29 1000 Water 24.8 360 1000 Soil 75.1 720 1000 Sediment 0.0754 3.24e+003 0 Persistence Time: 681 hr
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