Metronidazole C6H9N3O3 structure – Flashcards
Flashcard maker : Emily Kemp
Contents
- Experimental Melting Point:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- Target Organs:
- Drug Status:
- Compound Source:
- Bio Activity:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C6H9N3O3 |
| Average mass | 171.154 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 405.4±25.0 °C at 760 mmHg |
| Flash Point | 199.0±23.2 °C |
| Molar Refractivity | 41.0±0.5 cm3 |
| Polarizability | 16.2±0.5 10-24cm3 |
| Surface Tension | 60.5±7.0 dyne/cm |
| Molar Volume | 117.9±7.0 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: | 1.5±0.1 g/cm3 |
| Boiling Point: | 405.4±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 69.3±3.0 kJ/mol |
| Flash Point: | 199.0±23.2 °C |
| Index of Refraction: | 1.612 |
| Molar Refractivity: | 41.0±0.5 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.01 |
| ACD/LogD (pH 5.5): | 0.05 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 25.34 |
| ACD/LogD (pH 7.4): | 0.05 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 25.38 |
| Polar Surface Area: | 84 Å2 |
| Polarizability: | 16.2±0.5 10-24cm3 |
| Surface Tension: | 60.5±7.0 dyne/cm |
| Molar Volume: | 117.9±7.0 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) = -0.00 Log Kow (Exper. database match) = -0.02 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.30 (Adapted Stein & Brown method) Melting Pt (deg C): 127.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-007 (Modified Grain method) MP (exp database): 160.5 deg C Subcooled liquid VP: 3.22E-006 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): 2.573e+004 log Kow used: -0.02 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 9500 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2779e+005 mg/L Wat Sol (Exper. database match) = 9500.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.147E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.02 (exp database) Log Kaw used: -9.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.141 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5744 Biowin2 (Non-Linear Model) : 0.4414 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7365 (weeks-months) Biowin4 (Primary Survey Model) : 3.5533 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3250 Biowin6 (MITI Non-Linear Model): 0.0739 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3396 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): 0.000429 Pa (3.22E-006 mm Hg) Log Koa (Koawin est ): 9.141 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00699 Octanol/air (Koa) model: 0.00034 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.202 Mackay model : 0.359 Octanol/air (Koa) model: 0.0265 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.3017 E-12 cm3/molecule-sec Half-Life = 1.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.799 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.28 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -0.02 (expkow database) Volatilization from Water: Henry LC: 1.69E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.532E+007 hours (1.888E+006 days) Half-Life from Model Lake : 4.944E+008 hours (2.06E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000391 27.6 1000 Water 45.8 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 981 hr
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