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4-{[2-(4-Chlorophenyl)-4-quinazolinyl]amino}phenol
c1ccc2c(c1)c(nc(n2)c3ccc(cc3)Cl)Nc4ccc(cc4)O
InChI=1S/C20H14ClN3O/c21-14-7-5-13(6-8-14)19-23-18-4-2-1-3-17(18)20(24-19)22-15-9-11-16(25)12-10-15/h1-12,25H,(H,22,23,24)
ULNISCUYEQNWHA-UHFFFAOYSA-N
CSID:604025, http://www.chemspider.com/Chemical-Structure.604025.html (accessed 10:45, May 23, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.88 (Adapted Stein & Brown method) Melting Pt (deg C): 224.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5E-012 (Modified Grain method) Subcooled liquid VP: 6.9E-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): 0.3423 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033821 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.685E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -13.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2816 Biowin2 (Non-Linear Model) : 0.0071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1454 (months ) Biowin4 (Primary Survey Model) : 3.1119 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3113 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9084 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): 9.2E-008 Pa (6.9E-010 mm Hg) Log Koa (Koawin est ): 18.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.6 Octanol/air (Koa) model: 1.82E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.9436 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.053 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.297E+005 Log Koc: 5.361 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 = 3.151 (BCF = 1415) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 3.29E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.319E+012 hours (1.383E+011 days) Half-Life from Model Lake : 3.621E+013 hours (1.509E+012 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 2.45e-006 2.11 1000 Water 6.16 1.44e+003 1000 Soil 75.1 2.88e+003 1000 Sediment 18.8 1.3e+004 0 Persistence Time: 3.5e+003 hr
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