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methodical name
2-Ethyl-3-phenyl-4(3H)-quinazolinone
SMILES
CCc1nc2ccccc2c(=O)n1c3ccccc3 CopyCopied
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CSID:628426, http://www.rwcchristchurchappeal.com/Chemical-Structure.628426.html (accessed 01:18, Dec 23, 2021) CopyCopied
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| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 407.8±28.0 °C in ~ 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 66.0±3.0 kJ/mol |
| Flash Point: | 200.4±24.0 °C |
| Index the Refraction: | 1.622 |
| Molar Refractivity: | 76.3±0.5 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule that 5 Violations: | 0 |
| ACD/LogP: | 2.57 |
| ACD/LogD (pH 5.5): | 2.52 |
| ACD/BCF (pH 5.5): | 48.25 |
| ACD/KOC (pH 5.5): | 557.66 |
| ACD/LogD (pH 7.4): | 2.52 |
| ACD/BCF (pH 7.4): | 48.38 |
| ACD/KOC (pH 7.4): | 559.07 |
| Polar surface Area: | 33 Å2 |
| Polarizability: | 30.3±0.5 10-24cm3 |
| Surface Tension: | 44.6±7.0 dyne/cm |
| Molar Volume: | 216.6±7.0 cm3 |
Predicted data is created using the US ecological Protection Agency’s EPISuite™
log Octanol-Water Partition Coef (SRC): log in Kow (KOWWIN v1.67 estimate) = 4.27 boiling Pt, melting Pt, Vapor push Estimations (MPBPWIN v1.42): boiling Pt (deg C): 414.56 (Adapted Stein & Brown method) melting Pt (deg C): 167.75 (Mean or load MP) VP(mm Hg,25 deg C): 1.24E-007 (Modified serial method) Subcooled liquid VP: 3.67E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility estimate from log Kow (WSKOW v1.41): Water Solubility in ~ 25 deg C (mg/L): 5.283 log in Kow used: 4.27 (estimated) no-melting pt equation supplied Water Sol calculation from Fragments: Wat sol (v1.01 est) = 5.5188 mg/L ECOSAR class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law consistent (25 deg C) : Bond technique : 3.32E-009 atm-m3/mole team Method: Incomplete Henrys LC : 7.730E-009 atm-m3/mole log Octanol-Air Partition Coefficient (25 deg C) : log Kow used: 4.27 (KowWin est) log in Kaw used: -6.867 (HenryWin est) log in Koa (KOAWIN v1.10 estimate): 11.137 log Koa (experimental database): no one Probability of quick Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9666 Biowin2 (Non-Linear Model) : 0.9810 professional Survey Biodegradation Results: Biowin3 (Ultimate inspection Model): 2.6138 (weeks-months) Biowin4 (Primary inspection Model) : 3.6969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI straight Model) : 0.2179 Biowin6 (MITI Non-Linear Model): 0.0924 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic straight Model): -0.4261 prepared Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01): structure incompatible with present estimation method! Sorption come aerosols (25 Dec C): Vapor pressure (liquid/subcooled): 0.000489 Pa (3.67E-006 mm Hg) log Koa (Koawin est ): 11.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00613 Octanol/air (Koa) model: 0.0337 fraction sorbed come airborne particulates (phi): Junge-Pankow design : 0.181 Mackay version : 0.329 Octanol/air (Koa) model: 0.729 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: in its entirety OH Rate constant = 14.8515 E-12 cm3/molecule-sec Half-Life = 0.720 job (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.642 Hrs Ozone Reaction: No Ozone Reaction Estimation fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay) Note: the sorbed portion may it is in resistant to atmospheric oxidation floor Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2964 log in Koc: 3.472 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : price constants have the right to NOT be approximated for this structure! Bioaccumulation approximates from log in Kow (BCFWIN v2.17): log in BCF indigenous regression-based technique = 2.590 (BCF = 389.4) log in Kow used: 4.27 (estimated) Volatilization native Water: Henry LC: 3.32E-009 atm-m3/mole (estimated by link SAR Method) Half-Life from model River: 2.79E+005 hrs (1.163E+004 days) Half-Life from model Lake : 3.044E+006 hrs (1.268E+005 days) remove In Wastewater Treatment: complete removal: 43.65 percent complete biodegradation: 0.43 percent complete sludge adsorption: 43.22 percent total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: fixed Amount Half-Life Emissions (percent) (hr) (kg/hr) wait 0.0281 17.3 1000 Water 10.8 900 1000 soil 84.4 1.8e+003 1000 Sediment 4.77 8.1e+003 0 Persistence Time: 1.87e+003 hr
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