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- Double-bond stereo
(2E)-3-(4-Methoxy-3-nitrophenyl)-2-(4-oxo-1,4-dihydro-2-quinazolinyl)acrylonitrile
COc1ccc(cc1[N+](=O)[O-])/C=C(\C#N)/c2[nH]c3ccccc3c(=O)n2
InChI=1S/C18H12N4O4/c1-26-16-7-6-11(9-15(16)22(24)25)8-12(10-19)17-20-14-5-3-2-4-13(14)18(23)21-17/h2-9H,1H3,(H,20,21,23)/b12-8+
BIZMJSFUEYPGPO-XYOKQWHBSA-N
CSID:4784249, http://www.chemspider.com/Chemical-Structure.4784249.html (accessed 04:48, Jun 1, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.09 (Adapted Stein & Brown method) Melting Pt (deg C): 274.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-014 (Modified Grain method) Subcooled liquid VP: 1.06E-011 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): 7.098 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.253 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.227E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -15.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4818 Biowin2 (Non-Linear Model) : 0.6316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9844 (months ) Biowin4 (Primary Survey Model) : 3.1404 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3384 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2989 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): 1.41E-009 Pa (1.06E-011 mm Hg) Log Koa (Koawin est ): 18.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+003 Octanol/air (Koa) model: 2.62E+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 = 56.1469 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.286 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) 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 : 2.436E+004 Log Koc: 4.387 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 = 1.370 (BCF = 23.45) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 1.12E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.756E+013 hours (4.065E+012 days) Half-Life from Model Lake : 1.064E+015 hours (4.435E+013 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 9.87e-006 4.49 1000 Water 12.7 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 0.159 1.3e+004 0 Persistence Time: 2.51e+003 hr
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