Niclosamide C13H8Cl2N2O4 structure – Flashcards
Flashcard maker : Kayden Hussain
Contents
| Molecular Formula | C13H8Cl2N2O4 |
| Average mass | 327.120 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 424.5±45.0 °C at 760 mmHg |
| Flash Point | 210.5±28.7 °C |
| Molar Refractivity | 79.0±0.3 cm3 |
| Polarizability | 31.3±0.5 10-24cm3 |
| Surface Tension | 71.7±3.0 dyne/cm |
| Molar Volume | 202.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.6±0.1 g/cm3 |
| Boiling Point: | 424.5±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 70.5±3.0 kJ/mol |
| Flash Point: | 210.5±28.7 °C |
| Index of Refraction: | 1.709 |
| Molar Refractivity: | 79.0±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.41 |
| ACD/LogD (pH 5.5): | 4.72 |
| ACD/BCF (pH 5.5): | 2253.26 |
| ACD/KOC (pH 5.5): | 8718.00 |
| ACD/LogD (pH 7.4): | 4.48 |
| ACD/BCF (pH 7.4): | 1318.25 |
| ACD/KOC (pH 7.4): | 5100.37 |
| Polar Surface Area: | 95 Å2 |
| Polarizability: | 31.3±0.5 10-24cm3 |
| Surface Tension: | 71.7±3.0 dyne/cm |
| Molar Volume: | 202.5±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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.40 (Adapted Stein & Brown method) Melting Pt (deg C): 215.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-011 (Modified Grain method) MP (exp database): 230 deg C VP (exp database): 1.49E-11 mm Hg at 20 deg C Subcooled liquid VP: 1.59E-009 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.685 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.6 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.197 mg/L Wat Sol (Exper. database match) = 1.60 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-013 atm-m3/mole Group Method: Incomplete Exper Database: 4.00E-12 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.806E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -9.786 (exp database) Log Koa (KOAWIN v1.10 estimate): 14.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2479 Biowin2 (Non-Linear Model) : 0.0102 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8956 (months ) Biowin4 (Primary Survey Model) : 3.1818 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1961 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2423 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): 2.12E-007 Pa (1.59E-009 mm Hg) Log Koa (Koawin est ): 14.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 54.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.4634 E-12 cm3/molecule-sec Half-Life = 1.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.563 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1854 Log Koc: 3.268 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 = 2.410 (BCF = 256.9) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 4E-012 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.647E+008 hours (1.103E+007 days) Half-Life from Model Lake : 2.888E+009 hours (1.203E+008 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 0.0129 27.1 1000 Water 7.64 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 8.67 1.3e+004 0 Persistence Time: 3.07e+003 hr
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