Albendazole C12H15N3O2S structure – Flashcards
Flashcard maker : Trina Garrison
Contents
| Molecular Formula | C12H15N3O2S |
| Average mass | 265.331 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 72.7±0.4 cm3 |
| Polarizability | 28.8±0.5 10-24cm3 |
| Surface Tension | 62.0±5.0 dyne/cm |
| Molar Volume | 203.2±5.0 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: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.634 |
| Molar Refractivity: | 72.7±0.4 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.07 |
| ACD/LogD (pH 5.5): | 2.74 |
| ACD/BCF (pH 5.5): | 57.66 |
| ACD/KOC (pH 5.5): | 496.97 |
| ACD/LogD (pH 7.4): | 3.10 |
| ACD/BCF (pH 7.4): | 133.26 |
| ACD/KOC (pH 7.4): | 1148.51 |
| Polar Surface Area: | 92 Å2 |
| Polarizability: | 28.8±0.5 10-24cm3 |
| Surface Tension: | 62.0±5.0 dyne/cm |
| Molar Volume: | 203.2±5.0 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.79 (Adapted Stein & Brown method) Melting Pt (deg C): 192.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-009 (Modified Grain method) MP (exp database): 209 deg C Subcooled liquid VP: 1.33E-007 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): 40.76 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.63E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.268E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -11.506 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.646 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7008 Biowin2 (Non-Linear Model) : 0.5623 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5661 (weeks-months) Biowin4 (Primary Survey Model) : 3.6586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0036 Biowin6 (MITI Non-Linear Model): 0.0306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4426 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): 1.77E-005 Pa (1.33E-007 mm Hg) Log Koa (Koawin est ): 14.646 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.169 Octanol/air (Koa) model: 109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.859 Mackay model : 0.931 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.9297 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1871 Log Koc: 3.272 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec Kb Half-Life at pH 8: 83.944 years Kb Half-Life at pH 7: 839.445 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.715 (BCF = 51.83) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 7.63E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.25E+010 hours (5.208E+008 days) Half-Life from Model Lake : 1.364E+011 hours (5.681E+009 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 8.37e-006 1.22 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.387 8.1e+003 0 Persistence Time: 1.8e+003 hr
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