- Double-bond stereo
3-(2-Methoxyphenyl)-2-[(E)-2-(2-pyridinyl)vinyl]-4(3H)-quinazolinone
COc1ccccc1n2c(nc3ccccc3c2=O)/C=C/c4ccccn4
InChI=1S/C22H17N3O2/c1-27-20-12-5-4-11-19(20)25-21(14-13-16-8-6-7-15-23-16)24-18-10-3-2-9-17(18)22(25)26/h2-15H,1H3/b14-13+
WJNBQLVNPARPAK-BUHFOSPRSA-N
CSID:4774389, http://www.chemspider.com/Chemical-Structure.4774389.html (accessed 09:17, Apr 19, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.38 (Adapted Stein & Brown method) Melting Pt (deg C): 227.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-011 (Modified Grain method) Subcooled liquid VP: 4.37E-009 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): 0.604 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4691 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.284E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -12.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7658 Biowin2 (Non-Linear Model) : 0.7796 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0873 (months ) Biowin4 (Primary Survey Model) : 3.5988 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0546 Biowin6 (MITI Non-Linear Model): 0.0113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2845 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): 5.83E-007 Pa (4.37E-009 mm Hg) Log Koa (Koawin est ): 17.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.15 Octanol/air (Koa) model: 3.21E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.9455 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 77.5455 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.835 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.655 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] Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.664E+004 Log Koc: 4.938 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 = 2.887 (BCF = 771) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 8.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.289E+011 hours (5.373E+009 days) Half-Life from Model Lake : 1.407E+012 hours (5.861E+010 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 1.12e-005 3.22 1000 Water 7.28 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 10.4 1.3e+004 0 Persistence Time: 3.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight