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- Double-bond stereo
3-Methyl-2-[(E)-2-(4-nitrophenyl)vinyl]-4(3H)-quinazolinone
Cn1c(nc2ccccc2c1=O)/C=C/c3ccc(cc3)[N+](=O)[O-]
InChI=1S/C17H13N3O3/c1-19-16(18-15-5-3-2-4-14(15)17(19)21)11-8-12-6-9-13(10-7-12)20(22)23/h2-11H,1H3/b11-8+
PIIGTOZMWMCWKU-DHZHZOJOSA-N
CSID:4501672, http://www.chemspider.com/Chemical-Structure.4501672.html (accessed 06:39, Jun 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.42 (Adapted Stein & Brown method) Melting Pt (deg C): 205.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.8E-010 (Modified Grain method) Subcooled liquid VP: 6.4E-008 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): 2.653 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.189E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -11.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5064 Biowin2 (Non-Linear Model) : 0.2364 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2963 (weeks-months) Biowin4 (Primary Survey Model) : 3.5014 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1845 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9359 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): 8.53E-006 Pa (6.4E-008 mm Hg) Log Koa (Koawin est ): 14.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.352 Octanol/air (Koa) model: 199 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.927 Mackay model : 0.966 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.3056 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 80.9056 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.751 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.586 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): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.651E+004 Log Koc: 4.423 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 = 2.215 (BCF = 163.9) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 1.86E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.518E+009 hours (2.299E+008 days) Half-Life from Model Lake : 6.02E+010 hours (2.508E+009 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 2.69e-005 3.09 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.61 8.1e+003 0 Persistence Time: 1.87e+003 hr
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