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N-(2-methoxyphenyl)-2-(4-nitrophenyl)quinazolin-4-amine
COc1ccccc1Nc2c3ccccc3nc(n2)c4ccc(cc4)[N+](=O)[O-]
InChI=1S/C21H16N4O3/c1-28-19-9-5-4-8-18(19)23-21-16-6-2-3-7-17(16)22-20(24-21)14-10-12-15(13-11-14)25(26)27/h2-13H,1H3,(H,22,23,24)
FWSPUDIASWFMHV-UHFFFAOYSA-N
CSID:1003544, http://www.chemspider.com/Chemical-Structure.1003544.html (accessed 06:00, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.68 (Adapted Stein & Brown method) Melting Pt (deg C): 236.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.84E-012 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 0.1367 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60223 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.96E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.452E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -13.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1634 Biowin2 (Non-Linear Model) : 0.0116 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0136 (months ) Biowin4 (Primary Survey Model) : 3.1708 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4467 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7025 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): 1.76E-007 Pa (1.32E-009 mm Hg) Log Koa (Koawin est ): 18.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17 Octanol/air (Koa) model: 4.17E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.9458 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.868 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.34E+004 Log Koc: 4.866 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 = 3.024 (BCF = 1057) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 9.96E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.134E+012 hours (4.727E+010 days) Half-Life from Model Lake : 1.237E+013 hours (5.156E+011 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 4.32e-006 1.74 1000 Water 6.74 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 14.4 1.3e+004 0 Persistence Time: 3.33e+003 hr
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