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- Double-bond stereo
2-[(E)-2-(4-Fluorophenyl)vinyl]-3-(2-hydroxyphenyl)-4(3H)-quinazolinone
c1ccc2c(c1)c(=O)n(c(n2)/C=C/c3ccc(cc3)F)c4ccccc4O
InChI=1S/C22H15FN2O2/c23-16-12-9-15(10-13-16)11-14-21-24-18-6-2-1-5-17(18)22(27)25(21)19-7-3-4-8-20(19)26/h1-14,26H/b14-11+
ZYAYWQNOEOMRMJ-SDNWHVSQSA-N
CSID:4666367, http://www.chemspider.com/Chemical-Structure.4666367.html (accessed 10:03, May 13, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.45 (Adapted Stein & Brown method) Melting Pt (deg C): 228.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-012 (Modified Grain method) Subcooled liquid VP: 3.99E-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): 0.06308 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.936E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -12.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.051 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0929 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0024 (months ) Biowin4 (Primary Survey Model) : 3.5893 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0348 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9433 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): 5.32E-008 Pa (3.99E-010 mm Hg) Log Koa (Koawin est ): 18.051 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 56.4 Octanol/air (Koa) model: 2.76E+005 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 = 77.3893 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 84.9893 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.659 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 3.193E+005 Log Koc: 5.504 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 = 3.755 (BCF = 5694) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 1.34E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.271E+010 hours (3.446E+009 days) Half-Life from Model Lake : 9.023E+011 hours (3.76E+010 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.000126 2.94 1000 Water 2.98 1.44e+003 1000 Soil 54.2 2.88e+003 1000 Sediment 42.9 1.3e+004 0 Persistence Time: 4.85e+003 hr
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