Ponazuril C18H14F3N3O6S structure – Flashcards
Flashcard maker : Elizabeth Mcdonald
| Molecular Formula | C18H14F3N3O6S |
| Average mass | 457.380 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 99.9±0.4 cm3 |
| Polarizability | 39.6±0.5 10-24cm3 |
| Surface Tension | 49.2±3.0 dyne/cm |
| Molar Volume | 303.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.573 |
| Molar Refractivity: | 99.9±0.4 cm3 |
| #H bond acceptors: | 9 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.62 |
| ACD/LogD (pH 5.5): | 3.33 |
| ACD/BCF (pH 5.5): | 193.90 |
| ACD/KOC (pH 5.5): | 1466.94 |
| ACD/LogD (pH 7.4): | 2.42 |
| ACD/BCF (pH 7.4): | 24.15 |
| ACD/KOC (pH 7.4): | 182.71 |
| Polar Surface Area: | 121 Å2 |
| Polarizability: | 39.6±0.5 10-24cm3 |
| Surface Tension: | 49.2±3.0 dyne/cm |
| Molar Volume: | 303.3±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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 713.70 (Adapted Stein & Brown method) Melting Pt (deg C): 312.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-017 (Modified Grain method) Subcooled liquid VP: 7.16E-014 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): 0.03263 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014922 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.820E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (KowWin est) Log Kaw used: -15.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1960 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5425 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9220 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3018 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1053 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): 9.55E-012 Pa (7.16E-014 mm Hg) Log Koa (Koawin est ): 21.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.14E+005 Octanol/air (Koa) model: 3.47E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.1601 E-12 cm3/molecule-sec Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.757 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7189 Log Koc: 3.857 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 = 3.459 (BCF = 2879) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 4.35E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.878E+014 hours (1.199E+013 days) Half-Life from Model Lake : 3.14E+015 hours (1.308E+014 days) Removal In Wastewater Treatment: Total removal: 86.88 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.15 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 0.000168 7.51 1000 Water 2.16 4.32e+003 1000 Soil 73.3 8.64e+003 1000 Sediment 24.5 3.89e+004 0 Persistence Time: 1.07e+004 hr
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