ZSTK-474 C19H21F2N7O2 structure – Flashcards
Flashcard maker : Daniel Jimmerson
| Molecular Formula | C19H21F2N7O2 |
| Average mass | 417.413 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 640.3±65.0 °C at 760 mmHg |
| Flash Point | 341.0±34.3 °C |
| Molar Refractivity | 104.0±0.5 cm3 |
| Polarizability | 41.2±0.5 10-24cm3 |
| Surface Tension | 58.3±7.0 dyne/cm |
| Molar Volume | 265.7±7.0 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: | 1.6±0.1 g/cm3 |
| Boiling Point: | 640.3±65.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 94.5±3.0 kJ/mol |
| Flash Point: | 341.0±34.3 °C |
| Index of Refraction: | 1.711 |
| Molar Refractivity: | 104.0±0.5 cm3 |
| #H bond acceptors: | 9 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.21 |
| ACD/LogD (pH 5.5): | 0.90 |
| ACD/BCF (pH 5.5): | 2.56 |
| ACD/KOC (pH 5.5): | 60.53 |
| ACD/LogD (pH 7.4): | 1.07 |
| ACD/BCF (pH 7.4): | 3.85 |
| ACD/KOC (pH 7.4): | 91.25 |
| Polar Surface Area: | 81 Å2 |
| Polarizability: | 41.2±0.5 10-24cm3 |
| Surface Tension: | 58.3±7.0 dyne/cm |
| Molar Volume: | 265.7±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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.12 (Adapted Stein & Brown method) Melting Pt (deg C): 247.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-012 (Modified Grain method) Subcooled liquid VP: 3.27E-010 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): 62.16 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 140.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.49E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.104E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -14.649 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5469 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5039 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5925 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3639 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2151 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): 4.36E-008 Pa (3.27E-010 mm Hg) Log Koa (Koawin est ): 16.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 68.8 Octanol/air (Koa) model: 7.93E+003 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 = 187.0709 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.686 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 : 835.5 Log Koc: 2.922 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 = 0.408 (BCF = 2.561) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 5.49E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.179E+013 hours (9.079E+011 days) Half-Life from Model Lake : 2.377E+014 hours (9.904E+012 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 1.27e-006 1.37 1000 Water 27.3 4.32e+003 1000 Soil 72.6 8.64e+003 1000 Sediment 0.0947 3.89e+004 0 Persistence Time: 2.67e+003 hr
